Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization triadimenol_RR CONF1 gas EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6671,-.124,.5308;2.5581,-1.2367,-1.5276;.0263,-.977,-.5549;1.1794,1.0247,-.2064;1.1457,1.9766,.7357;1.4158,2.8906,-1.2914;3.611,-.8039,.5871;2.3147,-1.2055,-.1466;1.0662,-.3665,.1606;4.249,.48,.0488;3.3316,-.6456,2.084;4.606,-1.9558,.396;1.3421,1.5908,-1.4136;-1.2727,-.7087,-.25;1.2941,3.0761,.0392;-1.6906,.2046,.7094;-2.217,-1.4317,-.9724;-3.0479,.3775,.9462;-3.5662,-1.2542,-.7355;-3.9805,-.3481,.2297;2.0577,-2.2102,.2272;.8718,-.3769,1.2364;4.4053,.4396,-1.0283;3.6716,1.3732,.281;5.2279,.6141,.5135;2.8237,-1.5199,2.4998;2.7303,.2375,2.3055;4.2709,-.5336,2.627;4.2142,-2.895,.7937;5.5363,-1.7414,.9242;4.8486,-2.1104,-.6546;1.8625,-1.7465,-1.9511;1.4053,1.0314,-2.3314;1.3096,4.048,.5067;-.9943,.8099,1.2729;-1.8876,-2.1404,-1.7209;-3.37,1.091,1.6917;-4.2939,-1.8208,-1.2995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615692/Gau-15665.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615692/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF1/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7278 1.4027 0.9607 1.4021 1.361 1.3397 1.4432 1.3432 1.31 1.3076 1.3489 1.5427 1.5314 1.5309 1.5341 1.5353 1.1024 1.0933 1.0891 1.0887 1.0918 1.0933 1.0911 1.0908 1.0927 1.091 1.0893 1.0767 1.389 1.3915 1.0786 1.3886 1.0811 1.3813 1.0821 1.3819 1.081 1.3871 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6686 120.5123 120.2758 109.608 130.11 102.6916 102.9344 113.6487 109.7851 106.8785 109.4552 108.3889 108.5334 109.1575 110.5046 110.7297 116.4857 105.7765 103.9275 110.373 105.2544 111.4792 114.3395 105.8617 109.645 112.1089 113.0733 109.0791 108.5089 107.2685 106.494 111.9632 112.5053 109.8882 108.3047 107.0238 106.8824 111.5618 110.196 111.7905 107.3577 107.9914 107.7585 109.9837 123.6622 126.3532 124.8568 115.4037 119.7384 114.7817 121.8374 123.3798 119.5885 122.2992 118.0995 120.4665 119.5261 120.0068 120.3891 119.4062 120.2031 119.6705 120.0422 120.2873 120.0206 119.8346 120.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 161.9909 -68.6649 45.9362 -73.0874 163.0658 44.2636 3.2872 -176.3282 179.0596 -0.1208 125.8407 -115.7332 5.072 -55.1688 63.2573 -175.9375 -0.0371 179.6401 -179.1116 0.5656 0.2442 179.8759 0.1728 -179.4936 -0.268 -179.8933 52.1138 -73.8592 171.2923 175.0661 49.0931 -65.7554 -67.4079 166.6191 51.7706 -53.0334 70.025 -171.6888 -176.1665 -53.1082 65.178 65.6254 -171.3163 -53.03 51.4206 -70.832 170.2099 176.8133 54.5607 -64.3974 -65.0688 172.6787 53.7206 -58.9778 -178.1318 62.0629 178.1608 59.0068 -60.7985 59.3683 -59.7857 -179.591 58.2476 -63.0448 178.2703 -176.4572 62.2504 -56.4345 -60.5744 178.1332 59.4483 -179.0101 2.316 0.5899 -178.0841 179.1874 -0.527 -0.4492 179.8364 -0.2975 -179.8386 178.4319 -1.1092 0.0098 -179.8975 179.7228 -0.1844 -179.927 -0.1426 -0.3896 179.3948 -179.9286 0.2866 -0.0215 -179.8063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 576 A 556 A 881 576 1731.9762460805 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.30D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.77D-07 NBFU= 554 Berny optimization. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00339 0.00364 0.00472 0.00737 0.00941 0.01400 0.01779 0.01895 0.02219 0.02226 0.02236 0.02266 0.02268 0.02280 0.02293 0.02298 0.02311 0.02587 0.02613 0.02709 0.02763 0.03941 0.04059 0.04505 0.04950 0.05024 0.05314 0.05336 0.05474 0.05572 0.05615 0.05676 0.05712 0.05790 0.06400 0.07776 0.08837 0.14380 0.14746 0.15144 0.15940 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16029 0.16033 0.16097 0.16152 0.16623 0.18129 0.18861 0.19933 0.20618 0.22032 0.23095 0.23851 0.24899 0.25000 0.25725 0.26371 0.28540 0.28660 0.29135 0.29802 0.30276 0.31039 0.33420 0.34088 0.34445 0.34515 0.34624 0.34669 0.34715 0.34732 0.34919 0.34943 0.35236 0.35492 0.35757 0.35846 0.35870 0.36103 0.36422 0.37023 0.38445 0.39428 0.42579 0.43430 0.44097 0.47100 0.47763 0.48206 0.48284 0.48847 0.51102 0.53467 0.55094 0.55457 0.56050 0.60934 0.67448 -1.29917132e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.32506 2.69323 1.82078 2.68339 2.60764 2.57497 2.74936 2.55839 2.49725 2.49355 2.57528 2.93004 2.91221 2.91001 2.91577 2.91173 2.07711 2.06079 2.06137 2.05984 2.06668 2.07034 2.06500 2.06564 2.06916 2.06591 2.06246 2.03465 2.63534 2.63890 2.03941 2.63821 2.04285 2.62345 2.04673 2.62304 2.04533 2.63349 2.04524 1.88128 2.10162 2.09924 1.91201 2.27140 1.78751 1.79828 1.96789 1.91600 1.86044 1.91614 1.89647 1.90527 1.90196 1.91760 1.91405 2.04276 1.86807 1.81458 1.93040 1.82486 1.93944 1.99683 1.84853 1.92586 1.93826 1.96282 1.90485 1.89685 1.88675 1.87169 1.94728 1.95449 1.91283 1.89645 1.87492 1.87476 1.94141 1.92198 1.93541 1.88136 1.89030 1.89173 1.92109 2.14102 2.22092 2.17688 2.00698 2.09932 2.00587 2.12417 2.15313 2.08302 2.12547 2.07449 2.09863 2.07725 2.10729 2.09547 2.09176 2.09592 2.08326 2.10266 2.09726 2.09001 2.08655 2.10663 2.91669 -1.10709 0.87710 -1.26730 2.85821 0.78064 0.07497 -3.06303 3.10830 -0.00188 2.19123 -2.03698 0.08815 -0.98909 1.06589 -3.09217 -0.00094 3.12291 -3.10705 0.01681 0.00416 3.14004 0.00323 -3.11960 -0.00476 -3.14053 0.90378 -1.28457 2.97243 3.04608 0.85773 -1.16845 -1.17567 2.91916 0.89298 -0.90914 1.22090 -2.98747 -3.05136 -0.92132 1.15349 1.14927 -3.00388 -0.92906 0.90889 -1.22122 2.98327 3.08150 0.95139 -1.12731 -1.12453 3.02855 0.94984 -1.06072 3.13782 1.04409 3.09709 1.01246 -1.08128 1.00775 -1.07689 3.11256 0.99890 -1.11537 3.08563 -3.10377 1.06515 -1.01704 -1.04838 3.12054 1.03836 -3.12801 0.03564 0.00981 -3.10973 3.13094 -0.00529 -0.00722 3.13973 -0.00560 -3.13880 3.11459 -0.01862 0.00035 -3.13875 3.13649 -0.00261 -3.13984 -0.00124 -0.00666 3.13195 -3.14069 0.00388 -0.00159 -3.14020 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 0.00004 0.00001 0.00005 0.00002 0.00002 0.00005 0.00000 0.00002 0.00001 0.00005 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00000 0.00002 0.00007 0.00006 0.00003 0.00015 0.00005 0.00012 0.00007 0.00009 0.00015 0.00003 0.00002 0.00003 0.00017 -0.00003 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00008 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00004 0.00012 0.00010 -0.00021 -0.00009 -0.00002 -0.00010 -0.00001 -0.00008 0.00004 0.00007 0.00009 0.00010 -0.00011 0.00003 0.00003 0.00004 -0.00008 -0.00007 0.00000 0.00001 0.00000 -0.00005 0.00010 -0.00008 -0.00014 -0.00007 0.00006 0.00010 0.00014 -0.00007 -0.00008 -0.00003 0.00009 0.00007 0.00003 -0.00006 -0.00006 -0.00013 0.00007 0.00008 0.00011 -0.00004 -0.00016 0.00019 0.00002 -0.00005 0.00002 0.00004 -0.00005 0.00000 -0.00001 -0.00008 0.00009 -0.00003 -0.00000 0.00003 -0.00001 0.00004 -0.00003 -0.00000 0.00004 -0.00004 -0.00000 -0.00002 0.00003 0.00005 0.00008 -0.00007 -0.00008 -0.00004 -0.00017 0.00037 0.00028 -0.00005 -0.00006 0.00018 0.00013 0.00023 0.00019 0.00015 0.00024 -0.00015 -0.00014 -0.00016 -0.00016 0.00024 -0.00010 0.00028 0.00028 -0.00033 0.00002 -0.00003 0.00001 0.00008 -0.00006 -0.00002 0.00005 -0.00000 0.00004 0.00011 0.00011 0.00004 0.00008 0.00017 0.00010 0.00014 -0.00000 -0.00008 -0.00004 -0.00010 -0.00011 -0.00007 -0.00021 -0.00022 -0.00018 -0.00005 -0.00006 -0.00003 0.00001 -0.00001 -0.00002 0.00013 0.00012 0.00011 -0.00001 -0.00002 -0.00004 -0.00010 -0.00002 -0.00003 -0.00004 0.00004 0.00003 -0.00004 0.00004 0.00003 -0.00006 0.00000 0.00003 0.00010 0.00004 0.00005 -0.00004 -0.00003 -0.00000 0.00003 -0.00007 -0.00004 0.00003 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00004 -0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00006 0.00003 0.00005 0.00002 0.00000 0.00011 0.00004 0.00008 0.00004 0.00007 0.00013 0.00001 0.00003 0.00003 0.00013 -0.00000 -0.00004 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00006 0.00007 0.00008 0.00007 -0.00016 -0.00005 -0.00000 -0.00007 0.00002 -0.00007 0.00003 0.00004 0.00005 0.00009 -0.00005 0.00003 0.00002 -0.00002 -0.00006 -0.00006 0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00004 -0.00008 -0.00004 0.00004 0.00006 0.00008 -0.00004 -0.00004 -0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00004 -0.00007 0.00004 0.00004 0.00007 -0.00004 -0.00008 0.00011 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00000 -0.00002 0.00087 0.00093 0.00084 -0.00014 -0.00015 -0.00022 0.00053 0.00042 -0.00015 -0.00012 0.00009 0.00009 0.00014 0.00006 0.00005 0.00010 -0.00009 -0.00006 -0.00006 -0.00003 0.00029 -0.00008 0.00025 0.00022 -0.00035 0.00003 0.00020 0.00018 0.00027 0.00020 0.00018 0.00027 0.00023 0.00021 0.00030 0.00016 0.00012 0.00014 0.00016 0.00012 0.00014 0.00006 0.00002 0.00004 -0.00013 -0.00015 -0.00011 -0.00018 -0.00020 -0.00017 -0.00009 -0.00010 -0.00007 0.00014 0.00013 0.00012 0.00024 0.00023 0.00021 0.00015 0.00015 0.00013 -0.00005 0.00000 -0.00000 0.00004 0.00009 0.00009 -0.00002 0.00003 0.00002 -0.00007 -0.00001 0.00004 0.00010 0.00005 0.00007 -0.00005 -0.00003 -0.00001 0.00002 -0.00007 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00000 -0.00003 0.00001 3.32505 2.69318 1.82081 2.68344 2.60766 2.57497 2.74946 2.55843 2.49733 2.49358 2.57535 2.93018 2.91221 2.91004 2.91581 2.91186 2.07711 2.06074 2.06137 2.05984 2.06666 2.07033 2.06499 2.06563 2.06915 2.06590 2.06245 2.03465 2.63535 2.63889 2.03940 2.63815 2.04284 2.62342 2.04672 2.62304 2.04534 2.63347 2.04525 1.88134 2.10169 2.09933 1.91209 2.27125 1.78746 1.79828 1.96782 1.91602 1.86037 1.91616 1.89651 1.90532 1.90205 1.91754 1.91407 2.04278 1.86805 1.81452 1.93034 1.82487 1.93945 1.99685 1.84850 1.92591 1.93822 1.96274 1.90480 1.89689 1.88680 1.87177 1.94724 1.95445 1.91283 1.89651 1.87496 1.87475 1.94138 1.92194 1.93533 1.88141 1.89034 1.89180 1.92106 2.14094 2.22103 2.17689 2.00697 2.09932 2.00589 2.12414 2.15314 2.08302 2.12541 2.07454 2.09862 2.07725 2.10730 2.09548 2.09178 2.09590 2.08328 2.10268 2.09722 2.09003 2.08654 2.10661 2.91757 -1.10617 0.87793 -1.26744 2.85806 0.78042 0.07549 -3.06261 3.10815 -0.00200 2.19132 -2.03689 0.08829 -0.98903 1.06594 -3.09206 -0.00103 3.12286 -3.10711 0.01678 0.00445 3.13996 0.00348 -3.11939 -0.00511 -3.14051 0.90398 -1.28439 2.97270 3.04628 0.85791 -1.16818 -1.17544 2.91938 0.89328 -0.90898 1.22102 -2.98733 -3.05120 -0.92120 1.15364 1.14933 -3.00386 -0.92902 0.90876 -1.22136 2.98315 3.08132 0.95119 -1.12748 -1.12462 3.02845 0.94978 -1.06058 3.13796 1.04421 3.09733 1.01269 -1.08107 1.00790 -1.07675 3.11269 0.99884 -1.11537 3.08562 -3.10373 1.06524 -1.01695 -1.04840 3.12057 1.03838 -3.12808 0.03563 0.00984 -3.10963 3.13100 -0.00521 -0.00727 3.13970 -0.00560 -3.13878 3.11452 -0.01866 0.00037 -3.13873 3.13649 -0.00261 -3.13982 -0.00125 -0.00666 3.13190 -3.14073 0.00388 -0.00162 -3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.001617 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.451530e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7595 1.4252 0.9635 1.42 1.3799 1.3626 1.4549 1.3538 1.3215 1.3195 1.3628 1.5505 1.5411 1.5399 1.543 1.5408 1.0992 1.0905 1.0908 1.09 1.0936 1.0956 1.0928 1.0931 1.095 1.0932 1.0914 1.0767 1.3946 1.3964 1.0792 1.3961 1.081 1.3883 1.0831 1.3881 1.0823 1.3936 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.7893 120.4139 120.2778 109.5503 130.1419 102.4168 103.0339 112.7518 109.7785 106.5956 109.7866 108.6595 109.164 108.9744 109.8701 109.6667 117.0417 107.0325 103.9678 110.6037 104.5565 111.1219 114.4099 105.9132 110.3434 111.0541 112.4615 109.1396 108.6816 108.1026 107.2397 111.5711 111.9841 109.5973 108.6585 107.425 107.4157 111.2345 110.1212 110.8907 107.794 108.3064 108.3881 110.0704 122.6711 127.2495 124.7262 114.9912 120.2823 114.928 121.7058 123.3654 119.3483 121.7806 118.8593 120.2427 119.0176 120.7391 120.0615 119.8493 120.0875 119.3622 120.4736 120.1641 119.7486 119.5503 120.7009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 167.1143 -63.4319 50.254 -72.6109 163.7633 44.7274 4.2952 -175.4986 178.0927 -0.1076 125.5483 -116.7102 5.0506 -56.6704 61.0711 -177.1681 -0.0538 178.9297 -178.0206 0.9629 0.2383 179.9109 0.185 -178.7401 -0.2728 -179.9392 51.7827 -73.6004 170.3078 174.5274 49.1444 -66.9474 -67.3612 167.2558 51.1639 -52.0897 69.9526 -171.1694 -174.8299 -52.7876 66.0904 65.8482 -172.1095 -53.2314 52.0755 -69.9706 170.9285 176.5569 54.5109 -64.5901 -64.431 173.523 54.4221 -60.775 179.7841 59.8219 177.4503 58.0094 -61.9528 57.7396 -61.7013 178.3365 57.2325 -63.9059 176.7935 -177.8329 61.0287 -58.2719 -60.0675 178.794 59.4934 -179.2217 2.0422 0.5618 -178.1742 179.3898 -0.3031 -0.4139 179.8932 -0.3206 -179.84 178.4526 -1.0668 0.0199 -179.8372 179.7075 -0.1496 -179.8998 -0.0709 -0.3816 179.4473 -179.9485 0.2222 -0.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0455446324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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4.767012 2.723179 2.762657 1.093235 5.817468 7.043399 6.509219 7.569082 8.027877 8.936010 9.323523 9.719478 3.612818 4.935778 3.138267 3.701947 2.425389 3.183860 3.740425 2.490715 1.767966 0.000000 10.791797 2.573581 4.918272 4.843828 5.729010 6.086640 2.184690 2.713846 4.228367 2.766415 3.473143 1.091405 5.120560 6.279616 6.351931 7.077276 7.070550 8.445409 8.435695 9.038343 2.901745 4.740558 2.618147 3.803866 3.017860 3.798008 4.339511 3.717707 1.772231 1.771750 0.000000 8.049342 0.963514 2.352105 3.301254 4.632889 4.671592 3.249492 1.949005 2.604730 3.816504 4.463116 3.669632 3.369904 3.645446 5.228363 4.781092 4.134756 6.018904 5.517122 6.318433 2.250482 3.575697 3.429049 4.200422 4.792075 4.599378 4.770922 5.348863 3.880292 4.708295 3.293620 0.000000 7.806478 2.631198 3.045296 2.136799 3.242607 2.149491 4.042113 3.235227 2.880422 3.645967 5.064609 5.103948 1.076692 3.862950 3.156641 4.447447 4.659502 5.612117 5.778122 6.180333 4.160511 3.874151 3.186692 3.367148 4.671659 5.627558 4.842325 5.883480 5.726055 5.868308 4.869169 2.767751 0.000000 8.212600 5.847940 5.348403 3.133236 2.100021 2.153968 5.407298 5.427016 4.470012 4.674626 5.367474 6.896349 3.140457 5.523594 1.079209 4.917414 6.758118 5.758561 7.389304 6.944712 6.347918 4.541900 5.033118 3.599053 5.232532 6.128567 4.453362 5.861211 7.572534 7.220984 7.235751 6.301703 4.168824 0.000000 4.867506 4.969849 2.758616 2.629118 2.493186 4.097498 4.984122 4.148399 2.630535 5.431931 4.723322 6.368324 3.645829 2.168269 3.457580 1.081028 3.410648 2.138813 3.879477 3.382631 4.449939 2.240615 5.874435 4.826028 6.329246 4.738136 3.991359 5.695168 6.475191 7.103603 6.821930 4.935010 4.331885 4.064045 0.000000 4.884012 4.515678 2.523142 4.695391 5.721739 6.117557 6.123602 4.584169 3.940891 6.896915 6.669561 6.827317 5.011893 2.142535 6.429704 3.394022 1.083081 3.865973 2.153471 3.390367 4.381778 4.413758 6.778952 6.864331 7.949976 6.405125 6.607286 7.748552 6.656567 7.894658 6.753921 3.701557 4.685662 7.385663 4.299068 0.000000 2.865386 7.160721 4.599116 4.956024 4.722545 5.962822 7.401970 6.449617 4.954636 7.882118 7.054166 8.724786 5.703243 3.390655 5.366955 2.150500 3.865340 1.082343 3.396784 2.145803 6.575321 4.561945 8.277386 7.237764 8.778347 6.906007 6.307027 8.000063 8.710514 9.493738 9.158863 6.919647 6.283857 5.700098 2.456629 4.948301 0.000000 2.867591 6.884290 4.490927 6.317528 6.999091 7.503132 8.242381 6.769564 5.784093 8.979693 8.509651 9.099494 6.673370 3.398271 7.634771 3.881189 2.150031 3.396393 1.082294 2.151552 6.565451 5.963839 8.966900 8.750458 10.035273 8.171573 8.239742 9.599175 8.883360 10.132602 9.142981 6.134262 6.548907 8.400506 4.961680 2.490743 4.287786 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.867,-.0235,.4442;2.3937,-1.2467,-1.5482;-.1198,-.9633,-.5643;1.0652,1.0457,-.1813;1.0251,2.0064,.7842;1.3762,2.9325,-1.2507;3.4937,-.8337,.5712;2.1707,-1.217,-.1409;.9309,-.3585,.175;4.1285,.4487,-.001;3.2422,-.6621,2.0807;4.4694,-2.0084,.3505;1.2767,1.6238,-1.3871;-1.4368,-.6729,-.272;1.2194,3.1144,.0908;-1.8527,.265,.6725;-2.3777,-1.4031,-1.001;-3.2182,.4579,.89;-3.735,-1.207,-.7849;-4.148,-.275,.1653;1.8949,-2.2211,.2112;.7197,-.3766,1.2447;4.2321,.3847,-1.085;3.5539,1.3424,.2427;5.1259,.5776,.4287;2.7352,-1.5351,2.5064;2.6469,.2282,2.2977;4.197,-.552,2.6013;4.0784,-2.9353,.7828;5.4289,-1.7953,.8291;4.6448,-2.1739,-.7139;1.6355,-1.6781,-1.9573;1.3622,1.0551,-2.2974;1.244,4.0834,.5652;-1.1459,.8642,1.2294;-2.032,-2.1251,-1.7306;-3.55,1.1856,1.6192;-4.4675,-1.7728,-1.3458; 0.6231672 0.1556297 0.1411900 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.59D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 4.50544051e-01 -1.19090201e+00 2.53472241e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014205987 0.001887670 0.002529644 0.003446852 -0.000295882 -0.011512824 0.005177549 -0.008189805 -0.007872949 -0.000014914 -0.010122354 -0.003054491 -0.002093962 0.001664656 0.019205384 0.001843347 0.011793202 -0.009506504 0.001529475 0.000073918 0.001440844 -0.001261113 -0.003184230 0.010919527 0.003950010 -0.002015953 0.008454825 0.002331241 0.005209985 -0.001849859 -0.001141561 0.001339539 0.005445718 0.003489132 -0.003904537 -0.000844374 0.000771824 -0.008479060 -0.015071116 -0.007228830 0.000908978 0.001295076 0.000786731 0.016386494 0.005993269 0.003635604 0.003970956 0.003729476 0.001058596 -0.003600833 -0.003937821 -0.000956054 0.003720808 0.004006524 -0.002760812 -0.003380839 -0.003447413 0.006183375 -0.000660671 -0.001020224 -0.000876814 0.000823788 -0.002022658 -0.000371935 -0.000035829 -0.001644765 -0.001143424 -0.001228436 -0.001631667 -0.001755557 0.000425350 0.000033304 0.001370752 -0.000213479 0.000977199 -0.000810558 -0.001602261 0.000102914 -0.000799474 0.001048087 -0.000528148 0.001683711 0.000081773 0.000365958 -0.001032208 -0.001280046 0.000704934 0.001291026 0.000678253 0.000904013 -0.000793435 0.000415762 -0.001973230 -0.001995678 -0.000450916 -0.001070858 0.000102185 -0.001696328 0.000964611 0.000039581 0.000473503 0.000454559 0.001012356 -0.000557975 -0.000620235 0.001505182 -0.000249686 -0.000302807 -0.000858735 0.000637183 0.000682857 -0.001107476 -0.000390783 -0.000298696 0.019205384 0.004631590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.51476380443 -1319.51476771146 -0.000003907028 -1319.51476772609 -0.000000014630 -1319.51476774977 -0.000000023683 -1319.51476775293 -0.000000003159 -1319.51476775334 -0.000000000408 -1319.51476775346 -0.000000000118 -1319.51476775343 0.000000000028 -1319.51476775337 0.000000000065 -1319.51476775 9 1.314845372068e+03 -6.535146913342e+03 2.180521784001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78725.900S 2021-08-30T14:08:36.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.380034 -0.254981 -0.016076 0.213517 -0.131739 -0.065002 0.429870 -0.372505 -0.433846 -0.541224 -0.565286 -0.522704 -0.083751 -0.244744 -0.138716 -0.243345 -0.047348 -0.553475 -0.447701 0.778033 0.157417 0.185704 0.172362 0.146789 0.143160 0.143945 0.161184 0.152548 0.132256 0.143105 0.163916 0.273070 0.156799 0.134306 0.173325 0.124937 0.148157 0.148009 -0.00000 -101.55834 -19.18791 -19.14793 -14.41435 -14.35502 -14.31809 -10.30148 -10.26139 -10.25215 -10.25167 -10.24524 -10.23265 -10.20263 -10.20248 -10.20183 -10.19851 -10.19811 -10.17089 -10.16482 -10.16000 -9.47287 -7.23748 -7.22765 -7.22742 -1.11841 -1.08834 -1.05213 -0.92230 -0.90386 -0.86517 -0.84675 -0.83539 -0.78287 -0.77531 -0.73342 -0.69944 -0.69483 -0.68410 -0.65195 -0.64506 -0.63242 -0.60284 -0.58449 -0.55770 -0.54985 -0.53440 -0.51505 -0.50643 -0.49492 -0.48757 -0.47567 -0.46579 -0.45995 -0.45135 -0.44354 -0.43735 -0.43564 -0.42627 -0.40900 -0.40011 -0.39715 -0.38998 -0.38726 -0.38514 -0.37586 -0.36894 -0.35019 -0.34434 -0.34028 -0.33541 -0.32839 -0.32255 -0.31987 -0.29934 -0.29407 -0.28572 -0.28216 -0.24591 -0.03987 -0.02650 -0.02317 -0.01313 0.00074 0.00375 0.00956 0.01424 0.01849 0.02223 0.02680 0.03176 0.03459 0.03915 0.04331 0.04449 0.04884 0.05753 0.06088 0.06285 0.06557 0.06838 0.07287 0.07396 0.07993 0.08157 0.08485 0.09334 0.09573 0.09922 0.10356 0.10952 0.11131 0.11525 0.11783 0.12090 0.12446 0.12720 0.12864 0.13512 0.13718 0.14176 0.14338 0.14345 0.14599 0.15150 0.15261 0.15764 0.16011 0.16266 0.17249 0.17332 0.17556 0.18061 0.18148 0.18370 0.18844 0.18960 0.19488 0.19683 0.19922 0.20300 0.20590 0.20686 0.20763 0.21162 0.21349 0.21636 0.21782 0.22350 0.22830 0.23149 0.23317 0.23436 0.23741 0.24297 0.24406 0.24575 0.25174 0.25490 0.25708 0.25974 0.26095 0.26660 0.26848 0.27137 0.27414 0.27703 0.28128 0.28662 0.29081 0.29376 0.29639 0.29953 0.30710 0.31157 0.31362 0.32170 0.32424 0.32597 0.33373 0.33931 0.34461 0.34626 0.35481 0.36057 0.36320 0.37366 0.37759 0.38629 0.38848 0.39888 0.40573 0.40895 0.42170 0.42487 0.43999 0.44306 0.44507 0.45126 0.45703 0.46202 0.47271 0.47899 0.48139 0.49522 0.50043 0.50130 0.51722 0.52407 0.53257 0.53720 0.54742 0.55120 0.55374 0.55956 0.56433 0.57456 0.58117 0.58561 0.59018 0.59497 0.59704 0.61009 0.61423 0.62214 0.62797 0.62856 0.63652 0.63946 0.64947 0.65205 0.65682 0.67012 0.67257 0.67479 0.68426 0.68883 0.69102 0.69863 0.70380 0.71339 0.71681 0.71955 0.72801 0.73099 0.73815 0.74025 0.74449 0.74917 0.76198 0.77239 0.77820 0.78247 0.78990 0.80506 0.80602 0.82655 0.83112 0.83560 0.84381 0.84618 0.85111 0.85693 0.86227 0.86424 0.87083 0.87982 0.89904 0.90266 0.90693 0.91374 0.92870 0.93567 0.94555 0.94864 0.95915 0.96700 0.98966 0.99617 1.00764 1.01386 1.01999 1.02753 1.03964 1.04579 1.04952 1.05659 1.05868 1.07434 1.08285 1.09333 1.09549 1.10223 1.11408 1.12746 1.13800 1.15611 1.17951 1.18694 1.18870 1.19585 1.20918 1.22479 1.23087 1.23707 1.26056 1.27785 1.28356 1.28884 1.31210 1.31585 1.33193 1.34034 1.35660 1.36881 1.38229 1.40671 1.42163 1.42481 1.44817 1.45155 1.46419 1.47624 1.47984 1.48977 1.49629 1.50881 1.52069 1.52343 1.52843 1.54084 1.54620 1.55521 1.56141 1.56996 1.58818 1.59830 1.60262 1.60796 1.61363 1.61737 1.62710 1.63572 1.64379 1.65819 1.66425 1.66953 1.68191 1.68828 1.69370 1.70642 1.71013 1.72289 1.72992 1.74202 1.74511 1.75132 1.75943 1.76821 1.77339 1.78112 1.80134 1.80814 1.81900 1.82990 1.83816 1.84942 1.85429 1.88234 1.89303 1.89550 1.90382 1.91101 1.91663 1.92440 1.94920 1.95649 1.96941 1.97401 1.99350 1.99510 2.01515 2.02253 2.02535 2.04846 2.05161 2.05760 2.07196 2.08413 2.09010 2.10751 2.11992 2.12648 2.15267 2.16767 2.17424 2.18645 2.20921 2.21027 2.24664 2.25347 2.27635 2.28729 2.30312 2.30641 2.31356 2.33962 2.35322 2.36483 2.37336 2.38743 2.39698 2.41554 2.42456 2.43979 2.44648 2.45606 2.46895 2.48069 2.48572 2.52444 2.52752 2.53611 2.54003 2.54389 2.54772 2.56542 2.58116 2.59251 2.60263 2.61436 2.62724 2.63880 2.64187 2.64849 2.65525 2.66153 2.67275 2.68924 2.69240 2.69928 2.71670 2.72065 2.73923 2.74273 2.75056 2.75477 2.76387 2.77579 2.78250 2.79208 2.79963 2.80260 2.81901 2.83678 2.85537 2.86188 2.89665 2.91176 2.91629 2.92123 2.92634 2.93133 2.96584 2.97161 3.00208 3.01630 3.02842 3.05219 3.07122 3.07414 3.08548 3.10800 3.13005 3.14384 3.15969 3.16722 3.18923 3.19189 3.20231 3.21302 3.27229 3.27928 3.29244 3.31758 3.33763 3.36329 3.38620 3.43830 3.49357 3.53676 3.58903 3.59527 3.63705 3.64644 3.68888 3.71299 3.77362 3.78816 3.79869 3.80415 3.81456 3.82655 3.83369 3.85325 3.91147 3.92240 3.94572 3.96104 3.98456 4.04849 4.06491 4.12328 4.14789 4.17026 4.20800 4.24139 4.28709 4.29004 4.34216 4.48390 4.66305 4.80151 4.83531 5.05538 5.10743 5.14512 5.40596 5.43841 5.46010 5.66105 5.82259 9.77672 23.57201 23.77550 23.79186 23.81314 23.90042 23.94115 23.95448 23.97442 23.97469 23.98507 24.01106 24.02729 24.08546 24.16313 25.82887 26.12995 26.60344 35.50331 35.52967 35.69256 49.93762 49.97606 215.76724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.373542 -0.271864 -0.002677 0.225188 -0.132415 -0.066059 0.404871 -0.286501 -0.498595 -0.540159 -0.556932 -0.514657 -0.096673 -0.510853 -0.139896 -0.097929 -0.032378 -0.481735 -0.748779 1.085346 0.159696 0.188350 0.173702 0.143980 0.143869 0.144006 0.160682 0.152873 0.132932 0.143491 0.165847 0.272186 0.161767 0.139154 0.176628 0.126972 0.150892 0.152125 -0.00000 4.43950829e-01 -1.12881057e+00 3.14327138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1284 -2.8692 0.7989 3.1849 -138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403 -6.7483 2.3060 4.4423 -2.1396 6.6735 8.4403 62.9051 -17.5808 -16.4948 -14.6840 -9.4422 5.1863 -10.0169 -18.8438 16.6745 -8.7863 -8176.0329 -1648.8170 -799.7579 13.3407 96.7326 -21.5011 138.5275 -28.0678 44.1091 -1613.2782 -1453.0294 -442.5509 55.1580 43.0826 -15.5892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1319.5147678 7.511E-9 1.916E-5 -4.9666631,1.7552806,3.2113824,-1.6397532,4.8979796,6.3502113 C01 [X(C14H18Cl1N3O2)] 0.4587612 -1.1209039 0.3212783 -0.000000437 0.000000911 -0.000000819 -0.000013630 -0.000005070 0.000029679 -0.000002878 0.000013931 -0.000019902 0.000004541 0.000070602 0.000034020 -0.000024121 -0.000039950 0.000020248 -0.000016218 0.000014169 -0.000007730 0.000033649 0.000011749 0.000043489 0.000040190 -0.000031305 -0.000055923 -0.000011684 -0.000047251 0.000013810 0.000019506 0.000031462 -0.000016089 -0.000008999 0.000002467 0.000033485 0.000021455 -0.000035006 -0.000010071 -0.000008068 -0.000022588 -0.000049999 -0.000019704 -0.000014249 0.000008914 0.000035679 0.000050707 0.000001300 -0.000042769 0.000015836 0.000013502 -0.000007222 0.000005479 0.000002998 0.000032581 -0.000009868 -0.000010585 0.000015329 0.000011752 0.000010474 0.000007231 -0.000007617 -0.000007117 -0.000001716 0.000004973 0.000001758 -0.000003190 0.000008176 -0.000018914 -0.000005146 -0.000005984 0.000002822 -0.000008669 -0.000010504 0.000003000 -0.000012574 -0.000013714 -0.000000966 0.000004774 0.000001330 -0.000009737 0.000011063 -0.000002364 -0.000005127 -0.000002877 0.000000889 -0.000002329 -0.000003852 0.000008938 -0.000000623 -0.000009878 0.000003479 0.000000746 -0.000009436 0.000008188 0.000001459 -0.000010024 0.000003951 -0.000014725 0.000004111 -0.000020237 0.000013159 -0.000001226 -0.000005031 0.000000292 0.000006303 -0.000004259 -0.000010472 -0.000000615 0.000003566 0.000003570 -0.000004557 0.000000109 -0.000000914 -0.000006923 0.000002333 0.000003319 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7352,-.1217,.4692;2.5389,-1.2512,-1.5229;.0228,-.9939,-.5386;1.1821,1.0327,-.1698;1.1304,1.9991,.7894;1.4677,2.9163,-1.2518;3.6352,-.8101,.5927;2.3168,-1.2152,-.1156;1.0662,-.3707,.1958;4.253,.4766,.0115;3.3829,-.632,2.1013;4.6259,-1.9736,.3788;1.385,1.6056,-1.3796;-1.2975,-.7186,-.247;1.3098,3.105,.0886;-1.7248,.2201,.6918;-2.2296,-1.4656,-.9702;-3.0924,.3967,.9093;-3.5891,-1.2857,-.7541;-4.0133,-.3529,.1903;2.0542,-2.2204,.2432;.8562,-.3846,1.2658;4.3564,.4068,-1.0721;3.6671,1.3643,.2499;5.249,.6211,.4394;2.8876,-1.5086,2.5331;2.7763,.252,2.3129;4.3367,-.5062,2.6202;4.2472,-2.9026,.8175;5.583,-1.745,.855;4.8025,-2.1438,-.6847;1.786,-1.695,-1.9285;1.4772,1.0321,-2.2862;1.3222,4.0774,.5567;-1.0253,.8319,1.2441;-1.8752,-2.1878,-1.6954;-3.433,1.1248,1.634;-4.3147,-1.8645,-1.3107; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization triadimenol_RR CONF1 gas EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7352,-.1217,.4692;2.5389,-1.2512,-1.5229;.0228,-.9939,-.5386;1.1821,1.0327,-.1698;1.1304,1.9991,.7894;1.4677,2.9163,-1.2518;3.6352,-.8101,.5927;2.3168,-1.2152,-.1156;1.0662,-.3707,.1958;4.253,.4766,.0115;3.3829,-.632,2.1013;4.6259,-1.9736,.3788;1.385,1.6056,-1.3796;-1.2975,-.7186,-.247;1.3098,3.105,.0886;-1.7248,.2201,.6918;-2.2296,-1.4656,-.9702;-3.0924,.3967,.9093;-3.5891,-1.2857,-.7541;-4.0133,-.3529,.1903;2.0542,-2.2204,.2432;.8562,-.3846,1.2658;4.3564,.4068,-1.0721;3.6671,1.3643,.2499;5.249,.6211,.4394;2.8876,-1.5086,2.5331;2.7763,.252,2.3129;4.3367,-.5062,2.6202;4.2472,-2.9026,.8175;5.583,-1.745,.855;4.8025,-2.1438,-.6847;1.786,-1.695,-1.9285;1.4772,1.0321,-2.2862;1.3222,4.0774,.5567;-1.0253,.8319,1.2441;-1.8752,-2.1878,-1.6954;-3.433,1.1248,1.634;-4.3147,-1.8645,-1.3107; Optimization triadimenol_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7595 1.4252 0.9635 1.42 1.3799 1.3626 1.4549 1.3538 1.3215 1.3195 1.3628 1.5505 1.5411 1.5399 1.543 1.5408 1.0992 1.0905 1.0908 1.09 1.0936 1.0956 1.0928 1.0931 1.095 1.0932 1.0914 1.0767 1.3946 1.3964 1.0792 1.3961 1.081 1.3883 1.0831 1.3881 1.0823 1.3936 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.7893 120.4139 120.2778 109.5503 130.1419 102.4168 103.0339 112.7518 109.7785 106.5956 109.7866 108.6595 109.164 108.9744 109.8701 109.6667 117.0417 107.0325 103.9678 110.6037 104.5565 111.1219 114.4099 105.9132 110.3434 111.0541 112.4615 109.1396 108.6816 108.1026 107.2397 111.5711 111.9841 109.5973 108.6585 107.425 107.4157 111.2345 110.1212 110.8907 107.794 108.3064 108.3881 110.0704 122.6711 127.2495 124.7262 114.9912 120.2823 114.928 121.7058 123.3654 119.3483 121.7806 118.8593 120.2427 119.0176 120.7391 120.0615 119.8493 120.0875 119.3622 120.4736 120.1641 119.7486 119.5503 120.7009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 167.1143 -63.4319 50.254 -72.6109 163.7633 44.7274 4.2952 -175.4986 178.0927 -0.1076 125.5483 -116.7102 5.0506 -56.6704 61.0711 -177.1681 -0.0538 178.9297 -178.0206 0.9629 0.2383 179.9109 0.185 -178.7401 -0.2728 -179.9392 51.7827 -73.6004 170.3078 174.5274 49.1444 -66.9474 -67.3612 167.2558 51.1639 -52.0897 69.9526 -171.1694 -174.8299 -52.7876 66.0904 65.8482 -172.1095 -53.2314 52.0755 -69.9706 170.9285 176.5569 54.5109 -64.5901 -64.431 173.523 54.4221 -60.775 179.7841 59.8219 177.4503 58.0094 -61.9528 57.7396 -61.7013 178.3365 57.2325 -63.9059 176.7935 -177.8329 61.0287 -58.2719 -60.0675 178.794 59.4934 -179.2217 2.0422 0.5618 -178.1742 179.3898 -0.3031 -0.4139 179.8932 -0.3206 -179.84 178.4526 -1.0668 0.0199 -179.8372 179.7075 -0.1496 -179.8998 -0.0709 -0.3816 179.4473 -179.9485 0.2222 -0.091 -179.9202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00229 0.00252 0.00375 0.00422 0.00468 0.00605 0.00853 0.00941 0.01315 0.01540 0.01732 0.01795 0.02070 0.02314 0.02407 0.02612 0.02769 0.02864 0.02971 0.03472 0.03702 0.04302 0.04464 0.04570 0.04617 0.04621 0.04698 0.04759 0.04792 0.05099 0.05207 0.05653 0.05795 0.06825 0.06971 0.07201 0.07357 0.08215 0.10726 0.11045 0.11526 0.11572 0.11843 0.11947 0.11978 0.12564 0.12610 0.13403 0.13904 0.14404 0.14711 0.14827 0.15649 0.15967 0.16086 0.16569 0.17647 0.18107 0.18317 0.18745 0.19215 0.19535 0.20895 0.21443 0.22387 0.23905 0.24462 0.25354 0.25664 0.27071 0.27398 0.27569 0.28896 0.30176 0.31101 0.31585 0.32795 0.32871 0.33063 0.33233 0.33294 0.33482 0.33890 0.34040 0.34113 0.34268 0.34499 0.35081 0.35951 0.36004 0.36184 0.36260 0.36356 0.36971 0.37600 0.38136 0.40592 0.41296 0.41973 0.44244 0.45815 0.46207 0.46906 0.50525 0.51043 0.52649 0.58812 0.60346 Angle between quadratic step and forces= 75.34 degrees. 1 2 3 0.00125842 0.00000156 0.00000000 0.00000046 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.32506 2.69323 1.82078 2.68339 2.60764 2.57497 2.74936 2.55839 2.49725 2.49355 2.57528 2.93004 2.91221 2.91001 2.91577 2.91173 2.07711 2.06079 2.06137 2.05984 2.06668 2.07034 2.06500 2.06564 2.06916 2.06591 2.06246 2.03465 2.63534 2.63890 2.03941 2.63821 2.04285 2.62345 2.04673 2.62304 2.04533 2.63349 2.04524 1.88128 2.10162 2.09924 1.91201 2.27140 1.78751 1.79828 1.96789 1.91600 1.86044 1.91614 1.89647 1.90527 1.90196 1.91760 1.91405 2.04276 1.86807 1.81458 1.93040 1.82486 1.93944 1.99683 1.84853 1.92586 1.93826 1.96282 1.90485 1.89685 1.88675 1.87169 1.94728 1.95449 1.91283 1.89645 1.87492 1.87476 1.94141 1.92198 1.93541 1.88136 1.89030 1.89173 1.92109 2.14102 2.22092 2.17688 2.00698 2.09932 2.00587 2.12417 2.15313 2.08302 2.12547 2.07449 2.09863 2.07725 2.10729 2.09547 2.09176 2.09592 2.08326 2.10266 2.09726 2.09001 2.08655 2.10663 2.91669 -1.10709 0.87710 -1.26730 2.85821 0.78064 0.07497 -3.06303 3.10830 -0.00188 2.19123 -2.03698 0.08815 -0.98909 1.06589 -3.09217 -0.00094 3.12291 -3.10705 0.01681 0.00416 3.14004 0.00323 -3.11960 -0.00476 -3.14053 0.90378 -1.28457 2.97243 3.04608 0.85773 -1.16845 -1.17567 2.91916 0.89298 -0.90914 1.22090 -2.98747 -3.05136 -0.92132 1.15349 1.14927 -3.00388 -0.92906 0.90889 -1.22122 2.98327 3.08150 0.95139 -1.12731 -1.12453 3.02855 0.94984 -1.06072 3.13782 1.04409 3.09709 1.01246 -1.08128 1.00775 -1.07689 3.11256 0.99890 -1.11537 3.08563 -3.10377 1.06515 -1.01704 -1.04838 3.12054 1.03836 -3.12801 0.03564 0.00981 -3.10973 3.13094 -0.00529 -0.00722 3.13973 -0.00560 -3.13880 3.11459 -0.01862 0.00035 -3.13875 3.13649 -0.00261 -3.13984 -0.00124 -0.00666 3.13195 -3.14069 0.00388 -0.00159 -3.14020 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 0.00004 0.00001 0.00005 0.00002 0.00002 0.00005 0.00000 0.00002 0.00001 0.00005 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 0.00002 0.00006 -0.00009 0.00019 0.00000 0.00013 0.00006 0.00002 0.00018 0.00003 0.00003 0.00005 0.00018 0.00000 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00003 -0.00004 -0.00002 -0.00009 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00010 -0.00001 0.00020 0.00010 -0.00029 -0.00004 0.00001 -0.00010 0.00002 -0.00010 0.00006 0.00005 0.00008 0.00010 -0.00004 0.00005 0.00000 -0.00003 -0.00009 -0.00014 0.00007 -0.00001 0.00000 -0.00003 0.00010 -0.00006 -0.00013 -0.00007 0.00007 0.00008 0.00012 -0.00006 -0.00005 -0.00001 0.00009 0.00004 -0.00001 -0.00006 -0.00006 -0.00011 0.00006 0.00007 0.00010 -0.00005 -0.00016 0.00021 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00012 0.00013 -0.00003 0.00000 0.00002 -0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00079 0.00084 0.00074 -0.00153 -0.00150 -0.00166 0.00274 0.00244 0.00004 -0.00013 0.00024 0.00023 0.00035 0.00047 0.00047 0.00058 0.00005 -0.00011 -0.00017 -0.00032 0.00018 -0.00002 0.00006 0.00023 -0.00016 0.00005 0.00014 0.00010 0.00023 0.00015 0.00012 0.00025 0.00020 0.00016 0.00029 0.00018 0.00013 0.00016 0.00019 0.00014 0.00017 0.00003 -0.00002 0.00001 -0.00012 -0.00016 -0.00011 -0.00020 -0.00024 -0.00019 -0.00005 -0.00009 -0.00004 0.00002 0.00002 0.00000 0.00017 0.00017 0.00015 0.00002 0.00002 0.00001 -0.00019 -0.00007 -0.00011 -0.00008 0.00003 -0.00000 -0.00018 -0.00006 -0.00010 -0.00025 -0.00025 0.00006 0.00006 0.00026 0.00027 -0.00003 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00013 0.00003 0.00002 0.00006 -0.00009 0.00019 0.00000 0.00013 0.00006 0.00002 0.00018 0.00003 0.00003 0.00005 0.00018 0.00000 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00003 -0.00004 -0.00002 -0.00009 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00010 -0.00001 0.00020 0.00010 -0.00029 -0.00004 0.00001 -0.00010 0.00002 -0.00010 0.00006 0.00005 0.00008 0.00010 -0.00004 0.00005 0.00000 -0.00003 -0.00009 -0.00014 0.00007 -0.00001 0.00000 -0.00003 0.00010 -0.00006 -0.00013 -0.00007 0.00007 0.00008 0.00012 -0.00006 -0.00005 -0.00001 0.00009 0.00004 -0.00001 -0.00006 -0.00006 -0.00011 0.00006 0.00007 0.00010 -0.00005 -0.00016 0.00021 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00012 0.00013 -0.00003 0.00000 0.00002 -0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00079 0.00084 0.00074 -0.00153 -0.00150 -0.00166 0.00274 0.00244 0.00004 -0.00013 0.00024 0.00023 0.00035 0.00047 0.00047 0.00058 0.00005 -0.00011 -0.00017 -0.00032 0.00018 -0.00002 0.00006 0.00023 -0.00016 0.00005 0.00014 0.00010 0.00023 0.00015 0.00012 0.00025 0.00020 0.00016 0.00029 0.00018 0.00013 0.00016 0.00019 0.00014 0.00017 0.00003 -0.00002 0.00001 -0.00012 -0.00016 -0.00011 -0.00020 -0.00024 -0.00019 -0.00005 -0.00009 -0.00004 0.00002 0.00002 0.00000 0.00017 0.00017 0.00015 0.00002 0.00002 0.00001 -0.00019 -0.00007 -0.00011 -0.00008 0.00003 -0.00000 -0.00018 -0.00006 -0.00010 -0.00025 -0.00025 0.00006 0.00006 0.00026 0.00027 -0.00003 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00002 3.32506 2.69311 1.82081 2.68340 2.60770 2.57488 2.74955 2.55840 2.49738 2.49360 2.57530 2.93022 2.91224 2.91004 2.91583 2.91191 2.07711 2.06074 2.06136 2.05983 2.06664 2.07031 2.06498 2.06563 2.06913 2.06589 2.06244 2.03465 2.63536 2.63887 2.03939 2.63812 2.04284 2.62344 2.04671 2.62304 2.04533 2.63344 2.04525 1.88138 2.10161 2.09944 1.91211 2.27112 1.78747 1.79829 1.96778 1.91601 1.86035 1.91620 1.89652 1.90535 1.90207 1.91755 1.91409 2.04277 1.86804 1.81449 1.93026 1.82493 1.93943 1.99683 1.84850 1.92596 1.93820 1.96269 1.90478 1.89692 1.88683 1.87181 1.94722 1.95444 1.91282 1.89654 1.87496 1.87475 1.94135 1.92192 1.93530 1.88142 1.89038 1.89183 1.92104 2.14085 2.22114 2.17685 2.00699 2.09934 2.00586 2.12414 2.15317 2.08301 2.12536 2.07461 2.09860 2.07725 2.10732 2.09547 2.09182 2.09587 2.08327 2.10271 2.09720 2.09001 2.08654 2.10664 2.91748 -1.10626 0.87783 -1.26883 2.85671 0.77898 0.07770 -3.06059 3.10835 -0.00201 2.19147 -2.03674 0.08849 -0.98862 1.06636 -3.09159 -0.00089 3.12281 -3.10721 0.01649 0.00434 3.14002 0.00329 -3.11938 -0.00492 -3.14048 0.90392 -1.28446 2.97267 3.04623 0.85785 -1.16820 -1.17548 2.91933 0.89327 -0.90896 1.22103 -2.98731 -3.05117 -0.92118 1.15366 1.14930 -3.00389 -0.92906 0.90877 -1.22137 2.98316 3.08130 0.95116 -1.12750 -1.12458 3.02846 0.94980 -1.06071 3.13784 1.04409 3.09726 1.01263 -1.08113 1.00777 -1.07687 3.11256 0.99870 -1.11544 3.08552 -3.10385 1.06519 -1.01704 -1.04856 3.12048 1.03826 -3.12826 0.03539 0.00987 -3.10966 3.13120 -0.00502 -0.00725 3.13971 -0.00565 -3.13881 3.11453 -0.01863 0.00033 -3.13872 3.13646 -0.00259 -3.13982 -0.00123 -0.00668 3.13191 -3.14068 0.00390 -0.00163 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.005463 0.001259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023219e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1720.3105837506 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455942311 0.000000 8.585120 0.000000 5.910186 2.714026 0.000000 7.042009 2.981283 2.363707 0.000000 7.192758 4.230303 3.456618 1.362615 0.000000 8.004576 4.311515 4.229204 2.190928 2.263090 0.000000 9.396472 2.423278 3.789890 3.161541 3.768963 4.688986 0.000000 8.146878 1.425198 2.343139 2.518670 3.543824 4.368239 1.550511 0.000000 6.811421 2.428598 1.419988 1.454898 2.443878 3.614039 2.636385 1.540819 0.000000 10.016509 2.877126 4.512128 3.126085 3.560068 3.912290 1.541073 2.574331 3.302622 0.000000 9.276994 3.772347 4.288346 3.573845 3.703701 5.244146 1.539910 2.528100 3.010980 2.520498 0.000000 10.525619 2.914413 4.794759 4.604165 5.307514 6.045149 1.542961 2.480203 3.908184 2.505428 2.512374 0.000000 7.556371 3.084365 3.052913 1.353844 2.219067 1.319527 3.845657 3.228457 2.547409 3.381588 4.595050 5.138636 0.000000 4.534483 4.078001 1.379902 3.036740 3.788750 4.676439 5.004573 3.650657 2.429897 5.683623 5.237170 6.087154 3.725717 0.000000 7.758098 4.804604 4.341718 2.092230 1.321489 1.362778 4.581497 4.440736 3.485884 3.946769 4.723709 6.072290 2.099860 4.640117 0.000000 4.031100 5.024766 2.457919 3.138892 3.365427 4.608592 5.459005 4.364174 2.895602 6.021779 5.366610 6.726114 3.985090 1.394561 4.230259 0.000000 4.020786 4.805252 2.341451 4.303800 5.137172 5.740350 6.104860 4.632835 3.663500 6.838169 6.452099 7.005425 4.760889 1.396447 5.877047 2.420514 0.000000 2.728819 6.351609 3.706011 4.454300 4.518191 5.640383 6.842385 5.736570 4.288617 7.400500 6.663971 8.091465 5.171849 2.408789 5.233370 1.396078 2.783023 0.000000 2.730704 6.176162 3.630103 5.336785 5.953649 6.593664 7.364216 5.940757 4.838576 8.074066 7.562381 8.321242 5.787313 2.414583 6.632330 2.798908 1.388271 2.417429 0.000000 1.759547 6.831802 4.151173 5.389060 5.687517 6.542867 7.672754 6.395875 5.079545 8.309713 7.644141 8.791900 5.953337 2.774937 6.348433 2.411877 2.401379 1.388051 1.393583 0.000000 8.070319 2.072139 2.498478 3.393256 4.353886 5.381945 2.147241 1.099160 2.097587 3.487407 2.782216 2.587024 4.209513 3.705421 5.379432 4.520825 4.515947 5.812124 5.806549 6.348646 0.000000 6.644522 3.370408 2.078855 2.043526 2.446233 4.196208 2.890910 2.175238 1.090523 3.721953 2.672696 4.185969 3.352403 2.653037 3.710620 2.712269 3.961197 4.040926 4.965194 4.986942 2.418937 0.000000 10.222310 2.501141 4.585536 3.358912 4.050740 3.830743 2.184641 2.775999 3.610792 1.090833 3.478133 2.800721 3.218848 5.823667 4.231977 6.334606 6.847855 7.707909 8.130061 8.498446 3.732680 4.282997 0.000000 9.521492 3.355084 4.411756 2.541893 2.670046 3.082380 2.201507 2.934427 3.126938 1.090021 2.737401 3.475245 2.814485 5.406749 2.934785 5.529602 6.653489 6.860193 7.789951 7.870239 3.930855 3.462911 1.771941 0.000000 11.009319 3.834179 5.556796 4.132839 4.357183 4.735659 2.162437 3.504005 4.305682 1.093641 2.795435 2.669130 4.382753 6.717394 4.670177 6.989858 7.891263 8.357696 9.119941 9.316721 4.280112 4.581624 1.768426 1.758067 0.000000 8.974089 4.079115 4.231658 4.083201 4.293269 5.993416 2.193662 2.725338 3.174116 3.487621 1.095578 2.806977 5.221578 5.086035 5.454367 5.258526 6.201684 6.482822 7.266570 7.378744 2.538599 2.644964 4.338677 3.751545 3.807310 0.000000 8.716878 4.126737 4.155134 3.052073 2.843027 4.638798 2.196655 2.874330 2.791858 2.743650 1.092752 3.480690 4.171669 4.908283 3.903607 4.784206 6.228083 6.035986 7.231188 7.139316 3.304209 2.277820 3.738950 2.507382 3.124248 1.777760 0.000000 10.306135 4.577409 5.368918 4.483708 4.461920 5.910716 2.166868 3.473812 4.073326 2.788897 1.093088 2.694627 5.400940 6.325349 5.348979 6.402116 7.545089 7.676841 8.649403 8.697681 3.714580 3.736691 3.803596 3.092780 2.618976 1.764191 1.761808 0.000000 10.368342 3.335143 4.829904 5.084919 5.808821 6.772543 2.191678 2.728460 4.112881 3.473951 2.747886 1.094952 5.774365 6.053708 6.726887 6.740278 6.871001 8.047611 8.154322 8.667788 2.367355 4.247410 3.812463 4.343389 3.682768 2.595220 3.788311 3.000091 0.000000 11.440458 3.894244 5.781178 5.304111 5.817942 6.565198 2.176339 3.448309 4.767012 2.723179 2.762657 1.093235 5.817468 7.043399 6.509219 7.569082 8.027877 8.936010 9.323523 9.719478 3.612818 4.935778 3.138267 3.701947 2.425389 3.183860 3.740425 2.490715 1.767966 0.000000 10.791797 2.573581 4.918272 4.843828 5.729010 6.086640 2.184690 2.713846 4.228367 2.766415 3.473143 1.091405 5.120560 6.279616 6.351931 7.077276 7.070550 8.445409 8.435695 9.038343 2.901745 4.740558 2.618147 3.803866 3.017860 3.798008 4.339511 3.717707 1.772231 1.771750 0.000000 8.049342 0.963514 2.352105 3.301254 4.632889 4.671592 3.249492 1.949005 2.604730 3.816504 4.463116 3.669632 3.369904 3.645446 5.228363 4.781092 4.134756 6.018904 5.517122 6.318433 2.250482 3.575697 3.429049 4.200422 4.792075 4.599378 4.770922 5.348863 3.880292 4.708295 3.293620 0.000000 7.806478 2.631198 3.045296 2.136799 3.242607 2.149491 4.042113 3.235227 2.880422 3.645967 5.064609 5.103948 1.076692 3.862950 3.156641 4.447447 4.659502 5.612117 5.778122 6.180333 4.160511 3.874151 3.186692 3.367148 4.671659 5.627558 4.842325 5.883480 5.726055 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4.599116 4.956024 4.722545 5.962822 7.401970 6.449617 4.954636 7.882118 7.054166 8.724786 5.703243 3.390655 5.366955 2.150500 3.865340 1.082343 3.396784 2.145803 6.575321 4.561945 8.277386 7.237764 8.778347 6.906007 6.307027 8.000063 8.710514 9.493738 9.158863 6.919647 6.283857 5.700098 2.456629 4.948301 0.000000 2.867591 6.884290 4.490927 6.317528 6.999091 7.503132 8.242381 6.769564 5.784093 8.979693 8.509651 9.099494 6.673370 3.398271 7.634771 3.881189 2.150031 3.396393 1.082294 2.151552 6.565451 5.963839 8.966900 8.750458 10.035273 8.171573 8.239742 9.599175 8.883360 10.132602 9.142981 6.134262 6.548907 8.400506 4.961680 2.490743 4.287786 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.867,-.0235,.4442;2.3937,-1.2467,-1.5482;-.1198,-.9633,-.5643;1.0652,1.0457,-.1813;1.0251,2.0064,.7842;1.3762,2.9325,-1.2507;3.4937,-.8337,.5712;2.1707,-1.217,-.1409;.9309,-.3585,.175;4.1285,.4487,-.001;3.2422,-.6621,2.0807;4.4694,-2.0084,.3505;1.2767,1.6238,-1.3871;-1.4368,-.6729,-.272;1.2194,3.1144,.0908;-1.8527,.265,.6725;-2.3777,-1.4031,-1.001;-3.2182,.4579,.89;-3.735,-1.207,-.7849;-4.148,-.275,.1653;1.8949,-2.2211,.2112;.7197,-.3766,1.2447;4.2321,.3847,-1.085;3.5539,1.3424,.2427;5.1259,.5776,.4287;2.7352,-1.5351,2.5064;2.6469,.2282,2.2977;4.197,-.552,2.6013;4.0784,-2.9353,.7828;5.4289,-1.7953,.8291;4.6448,-2.1739,-.7139;1.6355,-1.6781,-1.9573;1.3622,1.0551,-2.2974;1.244,4.0834,.5652;-1.1459,.8642,1.2294;-2.032,-2.1251,-1.7306;-3.55,1.1856,1.6192;-4.4675,-1.7728,-1.3458; 0.6231672 0.1556297 0.1411900 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.59D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51476775337 -1319.51476775343 -0.000000000057 -1319.51476775 2 1.314845372515e+03 -6.535146914374e+03 2.180521784586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.50% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.07D+02 7.44D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 5.10D+01 1.84D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 4.49D-01 5.61D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 2.07D-03 3.36D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 4.72D-06 1.90D-04. 98 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 6.80D-09 8.09D-06. 40 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 1.09D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.51D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 711 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.752 -0.426 187.003 -2.370 13.565 167.578 322.826 1.710 289.928 -9.112 35.348 284.223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59827.800S 2021-08-30T16:41:06.000 -101.55834 -19.18791 -19.14793 -14.41435 -14.35502 -14.31809 -10.30148 -10.26139 -10.25215 -10.25167 -10.24524 -10.23265 -10.20263 -10.20248 -10.20183 -10.19851 -10.19811 -10.17089 -10.16482 -10.16000 -9.47287 -7.23748 -7.22765 -7.22742 -1.11841 -1.08834 -1.05213 -0.92230 -0.90386 -0.86517 -0.84675 -0.83539 -0.78287 -0.77531 -0.73342 -0.69944 -0.69483 -0.68410 -0.65195 -0.64506 -0.63242 -0.60284 -0.58449 -0.55770 -0.54985 -0.53440 -0.51505 -0.50643 -0.49492 -0.48757 -0.47567 -0.46579 -0.45995 -0.45135 -0.44354 -0.43735 -0.43564 -0.42627 -0.40900 -0.40011 -0.39715 -0.38998 -0.38726 -0.38514 -0.37586 -0.36894 -0.35019 -0.34434 -0.34028 -0.33541 -0.32839 -0.32255 -0.31987 -0.29934 -0.29407 -0.28572 -0.28216 -0.24591 -0.03987 -0.02650 -0.02317 -0.01313 0.00074 0.00375 0.00956 0.01424 0.01849 0.02223 0.02680 0.03176 0.03459 0.03915 0.04331 0.04449 0.04884 0.05753 0.06088 0.06285 0.06557 0.06838 0.07287 0.07396 0.07993 0.08157 0.08485 0.09334 0.09573 0.09922 0.10356 0.10952 0.11131 0.11525 0.11783 0.12090 0.12446 0.12720 0.12864 0.13512 0.13718 0.14176 0.14338 0.14345 0.14599 0.15150 0.15261 0.15764 0.16011 0.16266 0.17249 0.17332 0.17556 0.18061 0.18148 0.18370 0.18844 0.18960 0.19488 0.19683 0.19922 0.20300 0.20590 0.20686 0.20763 0.21162 0.21349 0.21636 0.21782 0.22350 0.22830 0.23149 0.23317 0.23436 0.23741 0.24297 0.24406 0.24575 0.25174 0.25490 0.25708 0.25974 0.26095 0.26660 0.26848 0.27137 0.27414 0.27703 0.28128 0.28662 0.29081 0.29376 0.29639 0.29953 0.30710 0.31157 0.31362 0.32170 0.32424 0.32597 0.33373 0.33931 0.34461 0.34626 0.35481 0.36057 0.36320 0.37366 0.37759 0.38629 0.38848 0.39888 0.40573 0.40895 0.42170 0.42487 0.43999 0.44306 0.44507 0.45126 0.45703 0.46202 0.47271 0.47899 0.48139 0.49522 0.50043 0.50130 0.51722 0.52407 0.53257 0.53720 0.54742 0.55120 0.55374 0.55956 0.56433 0.57456 0.58117 0.58561 0.59018 0.59497 0.59704 0.61009 0.61423 0.62214 0.62797 0.62856 0.63652 0.63946 0.64947 0.65205 0.65682 0.67012 0.67257 0.67479 0.68426 0.68883 0.69102 0.69863 0.70380 0.71339 0.71681 0.71955 0.72801 0.73099 0.73815 0.74025 0.74449 0.74917 0.76198 0.77239 0.77820 0.78247 0.78990 0.80506 0.80602 0.82655 0.83112 0.83560 0.84381 0.84618 0.85111 0.85693 0.86227 0.86424 0.87083 0.87982 0.89904 0.90266 0.90693 0.91374 0.92870 0.93567 0.94555 0.94864 0.95915 0.96700 0.98966 0.99617 1.00764 1.01386 1.01999 1.02753 1.03964 1.04579 1.04952 1.05659 1.05868 1.07434 1.08285 1.09333 1.09549 1.10223 1.11408 1.12746 1.13800 1.15611 1.17951 1.18694 1.18870 1.19585 1.20918 1.22479 1.23087 1.23707 1.26056 1.27785 1.28356 1.28884 1.31210 1.31585 1.33193 1.34034 1.35660 1.36881 1.38229 1.40671 1.42163 1.42481 1.44817 1.45155 1.46419 1.47624 1.47984 1.48977 1.49629 1.50881 1.52069 1.52343 1.52843 1.54084 1.54620 1.55521 1.56141 1.56996 1.58818 1.59830 1.60262 1.60796 1.61363 1.61737 1.62710 1.63572 1.64379 1.65819 1.66425 1.66953 1.68191 1.68828 1.69370 1.70642 1.71013 1.72289 1.72992 1.74202 1.74511 1.75132 1.75943 1.76821 1.77339 1.78112 1.80134 1.80814 1.81900 1.82990 1.83816 1.84942 1.85429 1.88234 1.89303 1.89550 1.90382 1.91101 1.91663 1.92440 1.94920 1.95649 1.96941 1.97401 1.99350 1.99510 2.01515 2.02253 2.02535 2.04846 2.05161 2.05760 2.07196 2.08413 2.09010 2.10751 2.11992 2.12648 2.15267 2.16767 2.17424 2.18645 2.20921 2.21027 2.24664 2.25347 2.27635 2.28729 2.30312 2.30641 2.31356 2.33962 2.35322 2.36483 2.37336 2.38743 2.39698 2.41554 2.42456 2.43979 2.44648 2.45606 2.46895 2.48069 2.48572 2.52444 2.52752 2.53611 2.54003 2.54389 2.54772 2.56542 2.58116 2.59251 2.60263 2.61436 2.62724 2.63880 2.64187 2.64849 2.65525 2.66153 2.67275 2.68924 2.69240 2.69928 2.71670 2.72065 2.73923 2.74273 2.75056 2.75477 2.76387 2.77579 2.78250 2.79208 2.79963 2.80260 2.81901 2.83678 2.85537 2.86188 2.89665 2.91176 2.91629 2.92123 2.92634 2.93133 2.96584 2.97161 3.00208 3.01630 3.02842 3.05219 3.07122 3.07414 3.08548 3.10800 3.13005 3.14384 3.15969 3.16722 3.18923 3.19189 3.20231 3.21302 3.27229 3.27928 3.29244 3.31758 3.33763 3.36329 3.38620 3.43830 3.49357 3.53676 3.58903 3.59527 3.63705 3.64644 3.68888 3.71299 3.77362 3.78816 3.79869 3.80415 3.81456 3.82655 3.83369 3.85325 3.91147 3.92240 3.94572 3.96104 3.98456 4.04849 4.06491 4.12328 4.14789 4.17026 4.20800 4.24139 4.28709 4.29004 4.34216 4.48390 4.66305 4.80151 4.83531 5.05538 5.10743 5.14512 5.40596 5.43841 5.46010 5.66105 5.82259 9.77672 23.57201 23.77550 23.79186 23.81314 23.90042 23.94115 23.95448 23.97442 23.97469 23.98507 24.01106 24.02729 24.08546 24.16313 25.82887 26.12995 26.60344 35.50331 35.52967 35.69256 49.93762 49.97606 215.76724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.373542 -0.271864 -0.002677 0.225188 -0.132415 -0.066059 0.404871 -0.286501 -0.498595 -0.540159 -0.556932 -0.514656 -0.096673 -0.510853 -0.139896 -0.097929 -0.032378 -0.481735 -0.748779 1.085346 0.159696 0.188351 0.173702 0.143980 0.143869 0.144006 0.160682 0.152873 0.132932 0.143491 0.165847 0.272186 0.161767 0.139154 0.176628 0.126972 0.150892 0.152125 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C 0.373542 0.000322 -0.002677 0.225188 -0.132415 -0.066059 0.404871 -0.126804 -0.310245 -0.078608 -0.099370 -0.072387 0.065093 -0.510853 -0.000742 0.078699 0.094594 -0.330843 -0.596654 1.085346 -0.00000 4.43950883e-01 -1.12881057e+00 3.14327258e-01 2.52751531e+02 -4.26449057e-01 1.87003442e+02 -2.37048852e+00 1.35653905e+01 1.67578135e+02 -3.8283 0.0010 0.0021 0.0022 1.7974 4.7998 20.0899 47.7636 54.7110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0046 47.7601 54.7097 72.8222 83.0804 89.7570 100.3775 143.4100 186.1447 200.6019 220.2233 246.9023 259.4605 273.9751 291.9848 306.1815 320.2346 327.4864 335.8136 365.9970 379.3146 402.2019 408.8028 421.8910 426.1152 473.7924 518.8928 544.1073 571.8563 638.2692 646.7615 662.1540 689.3266 715.0822 717.1211 769.2646 819.1803 825.5940 841.3616 865.5138 870.1979 904.8713 905.4073 946.3933 949.4793 953.0392 969.3472 973.4486 978.0793 993.6518 1025.7159 1034.8231 1040.2371 1050.2939 1067.3581 1105.7437 1112.7882 1145.2140 1158.8354 1197.0530 1209.4276 1217.8136 1219.3856 1237.4338 1245.6118 1268.0376 1308.5837 1310.9553 1318.6960 1333.9583 1353.8671 1365.4705 1396.4931 1402.6142 1405.6714 1409.4156 1416.2825 1442.0502 1446.1999 1459.4464 1488.1495 1495.4479 1498.1998 1517.3983 1519.9301 1523.0507 1533.9916 1537.2707 1619.9849 1635.8104 2987.4383 3013.9759 3021.0368 3039.5559 3077.6832 3083.2351 3092.7315 3101.0537 3101.9967 3109.9991 3130.7696 3186.7077 3195.9106 3203.7584 3211.7340 3247.3686 3279.5442 3823.1420 6.7554 4.3404 3.5126 4.6242 5.5923 4.4471 5.8208 6.3991 6.4291 5.3591 5.9644 1.1417 2.0461 2.3331 2.5290 1.8014 2.1510 2.3130 4.0567 4.4540 2.4737 1.6236 1.8855 3.5612 3.1012 3.0388 2.6196 3.0102 5.8616 4.3720 6.8358 6.4618 3.4720 4.3373 4.3740 4.1126 1.8719 1.9972 1.6268 3.5268 1.6732 2.5404 1.4694 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Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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7.676841 8.649403 8.697681 3.714580 3.736691 3.803596 3.092780 2.618976 1.764191 1.761808 0.000000 10.368342 3.335143 4.829904 5.084919 5.808821 6.772543 2.191678 2.728460 4.112881 3.473951 2.747886 1.094952 5.774365 6.053708 6.726887 6.740278 6.871001 8.047611 8.154322 8.667788 2.367355 4.247410 3.812463 4.343389 3.682768 2.595220 3.788311 3.000091 0.000000 11.440458 3.894244 5.781178 5.304111 5.817942 6.565198 2.176339 3.448309 4.767012 2.723179 2.762657 1.093235 5.817468 7.043399 6.509219 7.569082 8.027877 8.936010 9.323523 9.719478 3.612818 4.935778 3.138267 3.701947 2.425389 3.183860 3.740425 2.490715 1.767966 0.000000 10.791797 2.573581 4.918272 4.843828 5.729010 6.086640 2.184690 2.713846 4.228367 2.766415 3.473143 1.091405 5.120560 6.279616 6.351931 7.077276 7.070550 8.445409 8.435695 9.038343 2.901745 4.740558 2.618147 3.803866 3.017860 3.798008 4.339511 3.717707 1.772231 1.771750 0.000000 8.049342 0.963514 2.352105 3.301254 4.632889 4.671592 3.249492 1.949005 2.604730 3.816504 4.463116 3.669632 3.369904 3.645446 5.228363 4.781092 4.134756 6.018904 5.517122 6.318433 2.250482 3.575697 3.429049 4.200422 4.792075 4.599378 4.770922 5.348863 3.880292 4.708295 3.293620 0.000000 7.806478 2.631198 3.045296 2.136799 3.242607 2.149491 4.042113 3.235227 2.880422 3.645967 5.064609 5.103948 1.076692 3.862950 3.156641 4.447447 4.659502 5.612117 5.778122 6.180333 4.160511 3.874151 3.186692 3.367148 4.671659 5.627558 4.842325 5.883480 5.726055 5.868308 4.869169 2.767751 0.000000 8.212600 5.847940 5.348403 3.133236 2.100021 2.153968 5.407298 5.427016 4.470012 4.674626 5.367474 6.896349 3.140457 5.523594 1.079209 4.917414 6.758118 5.758561 7.389304 6.944712 6.347918 4.541900 5.033118 3.599053 5.232532 6.128567 4.453362 5.861211 7.572534 7.220984 7.235751 6.301703 4.168824 0.000000 4.867506 4.969849 2.758616 2.629118 2.493186 4.097498 4.984122 4.148399 2.630535 5.431931 4.723322 6.368324 3.645829 2.168269 3.457580 1.081028 3.410648 2.138813 3.879477 3.382631 4.449939 2.240615 5.874435 4.826028 6.329246 4.738136 3.991359 5.695168 6.475191 7.103603 6.821930 4.935010 4.331885 4.064045 0.000000 4.884012 4.515678 2.523142 4.695391 5.721739 6.117557 6.123602 4.584169 3.940891 6.896915 6.669561 6.827317 5.011893 2.142535 6.429704 3.394022 1.083081 3.865973 2.153471 3.390367 4.381778 4.413758 6.778952 6.864331 7.949976 6.405125 6.607286 7.748552 6.656567 7.894658 6.753921 3.701557 4.685662 7.385663 4.299068 0.000000 2.865386 7.160721 4.599116 4.956024 4.722545 5.962822 7.401970 6.449617 4.954636 7.882118 7.054166 8.724786 5.703243 3.390655 5.366955 2.150500 3.865340 1.082343 3.396784 2.145803 6.575321 4.561945 8.277386 7.237764 8.778347 6.906007 6.307027 8.000063 8.710514 9.493738 9.158863 6.919647 6.283857 5.700098 2.456629 4.948301 0.000000 2.867591 6.884290 4.490927 6.317528 6.999091 7.503132 8.242381 6.769564 5.784093 8.979693 8.509651 9.099494 6.673370 3.398271 7.634771 3.881189 2.150031 3.396393 1.082294 2.151552 6.565451 5.963839 8.966900 8.750458 10.035273 8.171573 8.239742 9.599175 8.883360 10.132602 9.142981 6.134262 6.548907 8.400506 4.961680 2.490743 4.287786 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.867,-.0235,.4442;2.3937,-1.2467,-1.5482;-.1198,-.9633,-.5643;1.0652,1.0457,-.1813;1.0251,2.0064,.7842;1.3762,2.9325,-1.2507;3.4937,-.8337,.5712;2.1707,-1.217,-.1409;.9309,-.3585,.175;4.1285,.4487,-.001;3.2422,-.6621,2.0807;4.4694,-2.0084,.3505;1.2767,1.6238,-1.3871;-1.4368,-.6729,-.272;1.2194,3.1144,.0908;-1.8527,.265,.6725;-2.3777,-1.4031,-1.001;-3.2182,.4579,.89;-3.735,-1.207,-.7849;-4.148,-.275,.1653;1.8949,-2.2211,.2112;.7197,-.3766,1.2447;4.2321,.3847,-1.085;3.5539,1.3424,.2427;5.1259,.5776,.4287;2.7352,-1.5351,2.5064;2.6469,.2282,2.2977;4.197,-.552,2.6013;4.0784,-2.9353,.7828;5.4289,-1.7953,.8291;4.6448,-2.1739,-.7139;1.6355,-1.6781,-1.9573;1.3622,1.0551,-2.2974;1.244,4.0834,.5652;-1.1459,.8642,1.2294;-2.032,-2.1251,-1.7306;-3.55,1.1856,1.6192;-4.4675,-1.7728,-1.3458; 0.6231672 0.1556297 0.1411900 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.59D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51476775349 -1319.51476775 1 1.314845372475e+03 -6.535146913558e+03 2.180521783810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1079.700S 2021-08-30T16:44:24.000 -101.55834 -19.18791 -19.14793 -14.41435 -14.35502 -14.31809 -10.30148 -10.26139 -10.25215 -10.25167 -10.24524 -10.23265 -10.20263 -10.20248 -10.20183 -10.19851 -10.19811 -10.17089 -10.16482 -10.16000 -9.47287 -7.23748 -7.22765 -7.22742 -1.11841 -1.08834 -1.05213 -0.92230 -0.90386 -0.86517 -0.84675 -0.83539 -0.78287 -0.77531 -0.73342 -0.69944 -0.69483 -0.68410 -0.65195 -0.64506 -0.63242 -0.60284 -0.58449 -0.55770 -0.54985 -0.53440 -0.51505 -0.50643 -0.49492 -0.48757 -0.47567 -0.46579 -0.45995 -0.45135 -0.44354 -0.43735 -0.43564 -0.42627 -0.40900 -0.40011 -0.39715 -0.38998 -0.38726 -0.38514 -0.37586 -0.36894 -0.35019 -0.34434 -0.34028 -0.33541 -0.32839 -0.32255 -0.31987 -0.29934 -0.29407 -0.28572 -0.28216 -0.24591 -0.03987 -0.02650 -0.02317 -0.01313 0.00074 0.00375 0.00956 0.01424 0.01849 0.02223 0.02680 0.03176 0.03459 0.03915 0.04331 0.04449 0.04884 0.05753 0.06088 0.06285 0.06557 0.06838 0.07287 0.07396 0.07993 0.08157 0.08485 0.09334 0.09573 0.09922 0.10356 0.10952 0.11131 0.11525 0.11783 0.12090 0.12446 0.12720 0.12864 0.13512 0.13718 0.14176 0.14338 0.14345 0.14599 0.15150 0.15261 0.15764 0.16011 0.16266 0.17249 0.17332 0.17556 0.18061 0.18148 0.18370 0.18844 0.18960 0.19488 0.19683 0.19922 0.20300 0.20590 0.20686 0.20763 0.21162 0.21349 0.21636 0.21782 0.22350 0.22830 0.23149 0.23317 0.23436 0.23741 0.24297 0.24406 0.24575 0.25174 0.25490 0.25708 0.25974 0.26095 0.26660 0.26848 0.27137 0.27414 0.27703 0.28128 0.28662 0.29081 0.29376 0.29639 0.29953 0.30710 0.31157 0.31362 0.32170 0.32424 0.32597 0.33373 0.33931 0.34461 0.34626 0.35481 0.36057 0.36320 0.37366 0.37759 0.38629 0.38848 0.39888 0.40573 0.40895 0.42170 0.42487 0.43999 0.44306 0.44507 0.45126 0.45703 0.46202 0.47271 0.47899 0.48139 0.49522 0.50043 0.50130 0.51722 0.52407 0.53257 0.53720 0.54742 0.55120 0.55374 0.55956 0.56433 0.57456 0.58117 0.58561 0.59018 0.59497 0.59704 0.61009 0.61423 0.62214 0.62797 0.62856 0.63652 0.63946 0.64947 0.65205 0.65682 0.67012 0.67257 0.67479 0.68426 0.68883 0.69102 0.69863 0.70380 0.71339 0.71681 0.71955 0.72801 0.73099 0.73815 0.74025 0.74449 0.74917 0.76198 0.77239 0.77820 0.78247 0.78990 0.80506 0.80602 0.82655 0.83112 0.83560 0.84381 0.84618 0.85111 0.85693 0.86227 0.86424 0.87083 0.87982 0.89904 0.90266 0.90693 0.91374 0.92870 0.93567 0.94555 0.94864 0.95915 0.96700 0.98966 0.99617 1.00764 1.01386 1.01999 1.02753 1.03964 1.04579 1.04952 1.05659 1.05868 1.07434 1.08285 1.09333 1.09549 1.10223 1.11408 1.12746 1.13800 1.15611 1.17951 1.18694 1.18870 1.19585 1.20918 1.22479 1.23087 1.23707 1.26056 1.27785 1.28356 1.28884 1.31210 1.31585 1.33193 1.34034 1.35660 1.36881 1.38229 1.40671 1.42163 1.42481 1.44817 1.45155 1.46419 1.47624 1.47984 1.48977 1.49629 1.50881 1.52069 1.52343 1.52843 1.54084 1.54620 1.55521 1.56141 1.56996 1.58818 1.59830 1.60262 1.60796 1.61363 1.61737 1.62710 1.63572 1.64379 1.65819 1.66425 1.66953 1.68191 1.68828 1.69370 1.70642 1.71013 1.72289 1.72992 1.74202 1.74511 1.75132 1.75943 1.76821 1.77339 1.78112 1.80134 1.80814 1.81900 1.82990 1.83816 1.84942 1.85429 1.88234 1.89303 1.89550 1.90382 1.91101 1.91663 1.92440 1.94920 1.95649 1.96941 1.97401 1.99350 1.99510 2.01515 2.02253 2.02535 2.04846 2.05161 2.05760 2.07196 2.08413 2.09010 2.10751 2.11992 2.12648 2.15267 2.16767 2.17424 2.18645 2.20921 2.21027 2.24664 2.25347 2.27635 2.28729 2.30312 2.30641 2.31356 2.33962 2.35322 2.36483 2.37336 2.38743 2.39698 2.41554 2.42456 2.43979 2.44648 2.45606 2.46895 2.48069 2.48572 2.52444 2.52752 2.53611 2.54003 2.54389 2.54772 2.56542 2.58116 2.59251 2.60263 2.61436 2.62724 2.63880 2.64187 2.64849 2.65525 2.66153 2.67275 2.68924 2.69240 2.69928 2.71670 2.72065 2.73923 2.74273 2.75056 2.75477 2.76387 2.77579 2.78250 2.79208 2.79963 2.80260 2.81901 2.83678 2.85537 2.86188 2.89665 2.91176 2.91629 2.92123 2.92634 2.93133 2.96584 2.97161 3.00208 3.01630 3.02842 3.05219 3.07122 3.07414 3.08548 3.10800 3.13005 3.14384 3.15969 3.16722 3.18923 3.19189 3.20231 3.21302 3.27229 3.27928 3.29244 3.31758 3.33763 3.36329 3.38620 3.43830 3.49357 3.53676 3.58903 3.59527 3.63705 3.64644 3.68888 3.71299 3.77362 3.78816 3.79869 3.80415 3.81456 3.82655 3.83369 3.85325 3.91147 3.92240 3.94572 3.96104 3.98456 4.04849 4.06491 4.12328 4.14789 4.17026 4.20800 4.24139 4.28709 4.29004 4.34216 4.48390 4.66305 4.80151 4.83531 5.05538 5.10743 5.14512 5.40596 5.43841 5.46010 5.66105 5.82259 9.77672 23.57201 23.77550 23.79186 23.81314 23.90042 23.94115 23.95448 23.97442 23.97469 23.98507 24.01106 24.02729 24.08546 24.16313 25.82887 26.12995 26.60344 35.50331 35.52967 35.69256 49.93762 49.97606 215.76724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.373542 -0.271864 -0.002677 0.225188 -0.132415 -0.066059 0.404871 -0.286501 -0.498595 -0.540159 -0.556932 -0.514657 -0.096673 -0.510853 -0.139896 -0.097929 -0.032378 -0.481735 -0.748779 1.085346 0.159696 0.188351 0.173702 0.143980 0.143869 0.144006 0.160682 0.152873 0.132932 0.143491 0.165847 0.272186 0.161767 0.139154 0.176628 0.126972 0.150892 0.152125 -0.00000 1.1284 -2.8691 0.7989 3.1849 -138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403 -6.7483 2.3060 4.4423 -2.1396 6.6735 8.4403 62.9051 -17.5807 -16.4948 -14.6840 -9.4422 5.1863 -10.0169 -18.8438 16.6745 -8.7863 -8176.0330 -1648.8170 -799.7579 13.3407 96.7326 -21.5011 138.5274 -28.0678 44.1091 -1613.2782 -1453.0294 -442.5509 55.1580 43.0826 -15.5892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 PAULAPLA 2021-08-30T00:00:00.000 0 Wavefunction triadimenol_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5147678 RMSD=4.126e-09 Dipole=0.458761,-1.1209036,0.3212784 Quadrupole=-4.966661,1.7552805,3.2113805,-1.6397525,4.8979789,6.3502103 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7351607829 -0.1217190879 0.4691838814 0 2.5388955575 -1.2511820962 -1.5229481162 0 0.0227956415 -0.9938606394 -0.5385897316 0 1.1821210032 1.0327358306 -0.1698289962 0 1.13035179 1.9991218194 0.7894092035 0 1.4677352226 2.916340485 -1.2517816106 0 3.6352466893 -0.8101260186 0.5926516597 0 2.3167882124 -1.2152169436 -0.1156233023 0 1.0662152464 -0.3706960444 0.1957854415 0 4.2529840418 0.4765747464 0.0115252186 0 3.3828771104 -0.6319598127 2.1012566359 0 4.6258756224 -1.973582193 0.378750662 0 1.3850264777 1.6056243517 -1.3795900587 0 -1.2975443672 -0.7185780973 -0.2469556098 0 1.3097972716 3.1050147049 0.0885993982 0 -1.7247500971 0.2200881292 0.6917671501 0 -2.229645575 -1.4656374942 -0.9702494102 0 -3.09242789 0.3966802534 0.9092704561 0 -3.5891334721 -1.2856639935 -0.7541491083 0 -4.0132956611 -0.3528656861 0.1903339598 0 2.0542215463 -2.220415673 0.2432450642 0 0.8561960132 -0.3845603159 1.2658039045 0 4.3564472912 0.4068259313 -1.0721473448 0 3.6670980339 1.3643022034 0.24990048 0 5.249030816 0.621077124 0.4393818617 0 2.8875534816 -1.5085866918 2.5330794811 0 2.7762923928 0.251979244 2.3129490299 0 4.3366697917 -0.5061689028 2.6201951394 0 4.2472223346 -2.9025849776 0.8174933545 0 5.5829760962 -1.7449772767 0.8550499852 0 4.8025143059 -2.1437867592 -0.6847314452 0 1.7859830708 -1.6950022209 -1.9285419792 0 1.4771788321 1.0321201571 -2.2861588535 0 1.3222358225 4.0773640847 0.5566519426 0 -1.0253090039 0.8319186676 1.2440967141 0 -1.8752089169 -2.1878142173 -1.6954387224 0 -3.4330441907 1.1247964032 1.634042306 0 -4.3147345479 -1.8645132324 -1.3107427006 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7352,-.1217,.4692;2.5389,-1.2512,-1.5229;.0228,-.9939,-.5386;1.1821,1.0327,-.1698;1.1304,1.9991,.7894;1.4677,2.9163,-1.2518;3.6352,-.8101,.5927;2.3168,-1.2152,-.1156;1.0662,-.3707,.1958;4.253,.4766,.0115;3.3829,-.632,2.1013;4.6259,-1.9736,.3788;1.385,1.6056,-1.3796;-1.2975,-.7186,-.247;1.3098,3.105,.0886;-1.7248,.2201,.6918;-2.2296,-1.4656,-.9702;-3.0924,.3967,.9093;-3.5891,-1.2857,-.7541;-4.0133,-.3529,.1903;2.0542,-2.2204,.2432;.8562,-.3846,1.2658;4.3564,.4068,-1.0721;3.6671,1.3643,.2499;5.249,.6211,.4394;2.8876,-1.5086,2.5331;2.7763,.252,2.3129;4.3367,-.5062,2.6202;4.2472,-2.9026,.8175;5.583,-1.745,.855;4.8025,-2.1438,-.6847;1.786,-1.695,-1.9285;1.4772,1.0321,-2.2862;1.3222,4.0774,.5567;-1.0253,.8319,1.2441;-1.8752,-2.1878,-1.6954;-3.433,1.1248,1.634;-4.3147,-1.8645,-1.3107; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimenol_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1720.3105837506 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455942311 0.000000 8.585120 0.000000 5.910186 2.714026 0.000000 7.042009 2.981283 2.363707 0.000000 7.192758 4.230303 3.456618 1.362615 0.000000 8.004576 4.311515 4.229204 2.190928 2.263090 0.000000 9.396472 2.423278 3.789890 3.161541 3.768963 4.688986 0.000000 8.146878 1.425198 2.343139 2.518670 3.543824 4.368239 1.550511 0.000000 6.811421 2.428598 1.419988 1.454898 2.443878 3.614039 2.636385 1.540819 0.000000 10.016509 2.877126 4.512128 3.126085 3.560068 3.912290 1.541073 2.574331 3.302622 0.000000 9.276994 3.772347 4.288346 3.573845 3.703701 5.244146 1.539910 2.528100 3.010980 2.520498 0.000000 10.525619 2.914413 4.794759 4.604165 5.307514 6.045149 1.542961 2.480203 3.908184 2.505428 2.512374 0.000000 7.556371 3.084365 3.052913 1.353844 2.219067 1.319527 3.845657 3.228457 2.547409 3.381588 4.595050 5.138636 0.000000 4.534483 4.078001 1.379902 3.036740 3.788750 4.676439 5.004573 3.650657 2.429897 5.683623 5.237170 6.087154 3.725717 0.000000 7.758098 4.804604 4.341718 2.092230 1.321489 1.362778 4.581497 4.440736 3.485884 3.946769 4.723709 6.072290 2.099860 4.640117 0.000000 4.031100 5.024766 2.457919 3.138892 3.365427 4.608592 5.459005 4.364174 2.895602 6.021779 5.366610 6.726114 3.985090 1.394561 4.230259 0.000000 4.020786 4.805252 2.341451 4.303800 5.137172 5.740350 6.104860 4.632835 3.663500 6.838169 6.452099 7.005425 4.760889 1.396447 5.877047 2.420514 0.000000 2.728819 6.351609 3.706011 4.454300 4.518191 5.640383 6.842385 5.736570 4.288617 7.400500 6.663971 8.091465 5.171849 2.408789 5.233370 1.396078 2.783023 0.000000 2.730704 6.176162 3.630103 5.336785 5.953649 6.593664 7.364216 5.940757 4.838576 8.074066 7.562381 8.321242 5.787313 2.414583 6.632330 2.798908 1.388271 2.417429 0.000000 1.759547 6.831802 4.151173 5.389060 5.687517 6.542867 7.672754 6.395875 5.079545 8.309713 7.644141 8.791900 5.953337 2.774937 6.348433 2.411877 2.401379 1.388051 1.393583 0.000000 8.070319 2.072139 2.498478 3.393256 4.353886 5.381945 2.147241 1.099160 2.097587 3.487407 2.782216 2.587024 4.209513 3.705421 5.379432 4.520825 4.515947 5.812124 5.806549 6.348646 0.000000 6.644522 3.370408 2.078855 2.043526 2.446233 4.196208 2.890910 2.175238 1.090523 3.721953 2.672696 4.185969 3.352403 2.653037 3.710620 2.712269 3.961197 4.040926 4.965194 4.986942 2.418937 0.000000 10.222310 2.501141 4.585536 3.358912 4.050740 3.830743 2.184641 2.775999 3.610792 1.090833 3.478133 2.800721 3.218848 5.823667 4.231977 6.334606 6.847855 7.707909 8.130061 8.498446 3.732680 4.282997 0.000000 9.521492 3.355084 4.411756 2.541893 2.670046 3.082380 2.201507 2.934427 3.126938 1.090021 2.737401 3.475245 2.814485 5.406749 2.934785 5.529602 6.653489 6.860193 7.789951 7.870239 3.930855 3.462911 1.771941 0.000000 11.009319 3.834179 5.556796 4.132839 4.357183 4.735659 2.162437 3.504005 4.305682 1.093641 2.795435 2.669130 4.382753 6.717394 4.670177 6.989858 7.891263 8.357696 9.119941 9.316721 4.280112 4.581624 1.768426 1.758067 0.000000 8.974089 4.079115 4.231658 4.083201 4.293269 5.993416 2.193662 2.725338 3.174116 3.487621 1.095578 2.806977 5.221578 5.086035 5.454367 5.258526 6.201684 6.482822 7.266570 7.378744 2.538599 2.644964 4.338677 3.751545 3.807310 0.000000 8.716878 4.126737 4.155134 3.052073 2.843027 4.638798 2.196655 2.874330 2.791858 2.743650 1.092752 3.480690 4.171669 4.908283 3.903607 4.784206 6.228083 6.035986 7.231188 7.139316 3.304209 2.277820 3.738950 2.507382 3.124248 1.777760 0.000000 10.306135 4.577409 5.368918 4.483708 4.461920 5.910716 2.166868 3.473812 4.073326 2.788897 1.093088 2.694627 5.400940 6.325349 5.348979 6.402116 7.545089 7.676841 8.649403 8.697681 3.714580 3.736691 3.803596 3.092780 2.618976 1.764191 1.761808 0.000000 10.368342 3.335143 4.829904 5.084919 5.808821 6.772543 2.191678 2.728460 4.112881 3.473951 2.747886 1.094952 5.774365 6.053708 6.726887 6.740278 6.871001 8.047611 8.154322 8.667788 2.367355 4.247410 3.812463 4.343389 3.682768 2.595220 3.788311 3.000091 0.000000 11.440458 3.894244 5.781178 5.304111 5.817942 6.565198 2.176339 3.448309 4.767012 2.723179 2.762657 1.093235 5.817468 7.043399 6.509219 7.569082 8.027877 8.936010 9.323523 9.719478 3.612818 4.935778 3.138267 3.701947 2.425389 3.183860 3.740425 2.490715 1.767966 0.000000 10.791797 2.573581 4.918272 4.843828 5.729010 6.086640 2.184690 2.713846 4.228367 2.766415 3.473143 1.091405 5.120560 6.279616 6.351931 7.077276 7.070550 8.445409 8.435695 9.038343 2.901745 4.740558 2.618147 3.803866 3.017860 3.798008 4.339511 3.717707 1.772231 1.771750 0.000000 8.049342 0.963514 2.352105 3.301254 4.632889 4.671592 3.249492 1.949005 2.604730 3.816504 4.463116 3.669632 3.369904 3.645446 5.228363 4.781092 4.134756 6.018904 5.517122 6.318433 2.250482 3.575697 3.429049 4.200422 4.792075 4.599378 4.770922 5.348863 3.880292 4.708295 3.293620 0.000000 7.806478 2.631198 3.045296 2.136799 3.242607 2.149491 4.042113 3.235227 2.880422 3.645967 5.064609 5.103948 1.076692 3.862950 3.156641 4.447447 4.659502 5.612117 5.778122 6.180333 4.160511 3.874151 3.186692 3.367148 4.671659 5.627558 4.842325 5.883480 5.726055 5.868308 4.869169 2.767751 0.000000 8.212600 5.847940 5.348403 3.133236 2.100021 2.153968 5.407298 5.427016 4.470012 4.674626 5.367474 6.896349 3.140457 5.523594 1.079209 4.917414 6.758118 5.758561 7.389304 6.944712 6.347918 4.541900 5.033118 3.599053 5.232532 6.128567 4.453362 5.861211 7.572534 7.220984 7.235751 6.301703 4.168824 0.000000 4.867506 4.969849 2.758616 2.629118 2.493186 4.097498 4.984122 4.148399 2.630535 5.431931 4.723322 6.368324 3.645829 2.168269 3.457580 1.081028 3.410648 2.138813 3.879477 3.382631 4.449939 2.240615 5.874435 4.826028 6.329246 4.738136 3.991359 5.695168 6.475191 7.103603 6.821930 4.935010 4.331885 4.064045 0.000000 4.884012 4.515678 2.523142 4.695391 5.721739 6.117557 6.123602 4.584169 3.940891 6.896915 6.669561 6.827317 5.011893 2.142535 6.429704 3.394022 1.083081 3.865973 2.153471 3.390367 4.381778 4.413758 6.778952 6.864331 7.949976 6.405125 6.607286 7.748552 6.656567 7.894658 6.753921 3.701557 4.685662 7.385663 4.299068 0.000000 2.865386 7.160721 4.599116 4.956024 4.722545 5.962822 7.401970 6.449617 4.954636 7.882118 7.054166 8.724786 5.703243 3.390655 5.366955 2.150500 3.865340 1.082343 3.396784 2.145803 6.575321 4.561945 8.277386 7.237764 8.778347 6.906007 6.307027 8.000063 8.710514 9.493738 9.158863 6.919647 6.283857 5.700098 2.456629 4.948301 0.000000 2.867591 6.884290 4.490927 6.317528 6.999091 7.503132 8.242381 6.769564 5.784093 8.979693 8.509651 9.099494 6.673370 3.398271 7.634771 3.881189 2.150031 3.396393 1.082294 2.151552 6.565451 5.963839 8.966900 8.750458 10.035273 8.171573 8.239742 9.599175 8.883360 10.132602 9.142981 6.134262 6.548907 8.400506 4.961680 2.490743 4.287786 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.867,-.0235,.4442;2.3937,-1.2467,-1.5482;-.1198,-.9633,-.5643;1.0652,1.0457,-.1813;1.0251,2.0064,.7842;1.3762,2.9325,-1.2507;3.4937,-.8337,.5712;2.1707,-1.217,-.1409;.9309,-.3585,.175;4.1285,.4487,-.001;3.2422,-.6621,2.0807;4.4694,-2.0084,.3505;1.2767,1.6238,-1.3871;-1.4368,-.6729,-.272;1.2194,3.1144,.0908;-1.8527,.265,.6725;-2.3777,-1.4031,-1.001;-3.2182,.4579,.89;-3.735,-1.207,-.7849;-4.148,-.275,.1653;1.8949,-2.2211,.2112;.7197,-.3766,1.2447;4.2321,.3847,-1.085;3.5539,1.3424,.2427;5.1259,.5776,.4287;2.7352,-1.5351,2.5064;2.6469,.2282,2.2977;4.197,-.552,2.6013;4.0784,-2.9353,.7828;5.4289,-1.7953,.8291;4.6448,-2.1739,-.7139;1.6355,-1.6781,-1.9573;1.3622,1.0551,-2.2974;1.244,4.0834,.5652;-1.1459,.8642,1.2294;-2.032,-2.1251,-1.7306;-3.55,1.1856,1.6192;-4.4675,-1.7728,-1.3458; 0.6231672 0.1556297 0.1411900 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.59D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51476775349 -1319.51476775340 0.000000000089 -1319.51476775 2 1.314845372430e+03 -6.535146913929e+03 2.180521784226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8677 254.71 0.0242 0.000 77 80 -0.24906 78 79 0.64864 -1319.33588398 2 Singlet-A 5.3825 230.35 0.0026 0.000 78 80 -0.19673 78 81 0.66936 3 Singlet-A 5.5611 222.95 0.1985 0.000 77 79 0.24751 78 80 0.60710 78 81 0.20406 78 82 -0.10014 4 Singlet-A 5.6309 220.18 0.0048 0.000 78 80 0.10779 78 82 0.63466 78 83 -0.19368 78 84 0.16603 5 Singlet-A 5.9057 209.94 0.0012 0.000 78 82 -0.25718 78 83 -0.33056 78 84 0.39405 78 85 0.38390 6 Singlet-A 5.9733 207.57 0.0049 0.000 74 81 0.13900 75 79 -0.11734 75 80 -0.11666 75 81 0.62859 76 81 -0.12146 77 81 0.12046 7 Singlet-A 6.0656 204.40 0.0110 0.000 76 79 0.64774 77 79 -0.24811 8 Singlet-A 6.1389 201.97 0.0042 0.000 78 83 0.25070 78 84 0.54026 78 85 -0.35910 9 Singlet-A 6.2150 199.49 0.0052 0.000 78 83 0.49703 78 85 0.42852 78 86 0.14404 78 87 0.17852 10 Singlet-A 6.3535 195.14 0.0252 0.000 74 79 -0.11940 75 79 0.65999 75 81 0.11591 77 79 0.15113 PT27881.400S 2021-08-30T17:49:44.000 -101.55834 -19.18791 -19.14793 -14.41435 -14.35502 -14.31809 -10.30148 -10.26139 -10.25215 -10.25167 -10.24524 -10.23265 -10.20263 -10.20248 -10.20183 -10.19851 -10.19811 -10.17089 -10.16482 -10.16000 -9.47287 -7.23748 -7.22765 -7.22742 -1.11841 -1.08834 -1.05213 -0.92230 -0.90386 -0.86517 -0.84675 -0.83539 -0.78287 -0.77531 -0.73342 -0.69944 -0.69483 -0.68410 -0.65195 -0.64506 -0.63242 -0.60284 -0.58449 -0.55770 -0.54985 -0.53440 -0.51505 -0.50643 -0.49492 -0.48757 -0.47567 -0.46579 -0.45995 -0.45135 -0.44354 -0.43735 -0.43564 -0.42627 -0.40900 -0.40011 -0.39715 -0.38998 -0.38726 -0.38514 -0.37586 -0.36894 -0.35019 -0.34434 -0.34028 -0.33541 -0.32839 -0.32255 -0.31987 -0.29934 -0.29407 -0.28572 -0.28216 -0.24591 -0.03987 -0.02650 -0.02317 -0.01313 0.00074 0.00375 0.00956 0.01424 0.01849 0.02223 0.02680 0.03176 0.03459 0.03915 0.04331 0.04449 0.04884 0.05753 0.06088 0.06285 0.06557 0.06838 0.07287 0.07396 0.07993 0.08157 0.08485 0.09334 0.09573 0.09922 0.10356 0.10952 0.11131 0.11525 0.11783 0.12090 0.12446 0.12720 0.12864 0.13512 0.13718 0.14176 0.14338 0.14345 0.14599 0.15150 0.15261 0.15764 0.16011 0.16266 0.17249 0.17332 0.17556 0.18061 0.18148 0.18370 0.18844 0.18960 0.19488 0.19683 0.19922 0.20300 0.20590 0.20686 0.20763 0.21162 0.21349 0.21636 0.21782 0.22350 0.22830 0.23149 0.23317 0.23436 0.23741 0.24297 0.24406 0.24575 0.25174 0.25490 0.25708 0.25974 0.26095 0.26660 0.26848 0.27137 0.27414 0.27703 0.28128 0.28662 0.29081 0.29376 0.29639 0.29953 0.30710 0.31157 0.31362 0.32170 0.32424 0.32597 0.33373 0.33931 0.34461 0.34626 0.35481 0.36057 0.36320 0.37366 0.37759 0.38629 0.38848 0.39888 0.40573 0.40895 0.42170 0.42487 0.43999 0.44306 0.44507 0.45126 0.45703 0.46202 0.47271 0.47899 0.48139 0.49522 0.50043 0.50130 0.51722 0.52407 0.53257 0.53720 0.54742 0.55120 0.55374 0.55956 0.56433 0.57456 0.58117 0.58561 0.59018 0.59497 0.59704 0.61009 0.61423 0.62214 0.62797 0.62856 0.63652 0.63946 0.64947 0.65205 0.65682 0.67012 0.67257 0.67479 0.68426 0.68883 0.69102 0.69863 0.70380 0.71339 0.71681 0.71955 0.72801 0.73099 0.73815 0.74025 0.74449 0.74917 0.76198 0.77239 0.77820 0.78247 0.78990 0.80506 0.80602 0.82655 0.83112 0.83560 0.84381 0.84618 0.85111 0.85693 0.86227 0.86424 0.87083 0.87982 0.89904 0.90266 0.90693 0.91374 0.92870 0.93567 0.94555 0.94864 0.95915 0.96700 0.98966 0.99617 1.00764 1.01386 1.01999 1.02753 1.03964 1.04579 1.04952 1.05659 1.05868 1.07434 1.08285 1.09333 1.09549 1.10223 1.11408 1.12746 1.13800 1.15611 1.17951 1.18694 1.18870 1.19585 1.20918 1.22479 1.23087 1.23707 1.26056 1.27785 1.28356 1.28884 1.31210 1.31585 1.33193 1.34034 1.35660 1.36881 1.38229 1.40671 1.42163 1.42481 1.44817 1.45155 1.46419 1.47624 1.47984 1.48977 1.49629 1.50881 1.52069 1.52343 1.52843 1.54084 1.54620 1.55521 1.56141 1.56996 1.58818 1.59830 1.60262 1.60796 1.61363 1.61737 1.62710 1.63572 1.64379 1.65819 1.66425 1.66953 1.68191 1.68828 1.69370 1.70642 1.71013 1.72289 1.72992 1.74202 1.74511 1.75132 1.75943 1.76821 1.77339 1.78112 1.80134 1.80814 1.81900 1.82990 1.83816 1.84942 1.85429 1.88234 1.89303 1.89550 1.90382 1.91101 1.91663 1.92440 1.94920 1.95649 1.96941 1.97401 1.99350 1.99510 2.01515 2.02253 2.02535 2.04846 2.05161 2.05760 2.07196 2.08413 2.09010 2.10751 2.11992 2.12648 2.15267 2.16767 2.17424 2.18645 2.20921 2.21027 2.24664 2.25347 2.27635 2.28729 2.30312 2.30641 2.31356 2.33962 2.35322 2.36483 2.37336 2.38743 2.39698 2.41554 2.42456 2.43979 2.44648 2.45606 2.46895 2.48069 2.48572 2.52444 2.52752 2.53611 2.54003 2.54389 2.54772 2.56542 2.58116 2.59251 2.60263 2.61436 2.62724 2.63880 2.64187 2.64849 2.65525 2.66153 2.67275 2.68924 2.69240 2.69928 2.71670 2.72065 2.73923 2.74273 2.75056 2.75477 2.76387 2.77579 2.78250 2.79208 2.79963 2.80260 2.81901 2.83678 2.85537 2.86188 2.89665 2.91176 2.91629 2.92123 2.92634 2.93133 2.96584 2.97161 3.00208 3.01630 3.02842 3.05219 3.07122 3.07414 3.08548 3.10800 3.13005 3.14384 3.15969 3.16722 3.18923 3.19189 3.20231 3.21302 3.27229 3.27928 3.29244 3.31758 3.33763 3.36329 3.38620 3.43830 3.49357 3.53676 3.58903 3.59527 3.63705 3.64644 3.68888 3.71299 3.77362 3.78816 3.79869 3.80415 3.81456 3.82655 3.83369 3.85325 3.91147 3.92240 3.94572 3.96104 3.98456 4.04849 4.06491 4.12328 4.14789 4.17026 4.20800 4.24139 4.28709 4.29004 4.34216 4.48390 4.66305 4.80151 4.83531 5.05538 5.10743 5.14512 5.40596 5.43841 5.46010 5.66105 5.82259 9.77672 23.57201 23.77550 23.79186 23.81314 23.90042 23.94115 23.95448 23.97442 23.97469 23.98507 24.01106 24.02729 24.08546 24.16313 25.82887 26.12995 26.60344 35.50331 35.52967 35.69256 49.93762 49.97606 215.76724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.373542 -0.271864 -0.002677 0.225188 -0.132415 -0.066059 0.404871 -0.286501 -0.498595 -0.540159 -0.556932 -0.514657 -0.096673 -0.510853 -0.139896 -0.097929 -0.032378 -0.481735 -0.748779 1.085346 0.159696 0.188351 0.173702 0.143980 0.143869 0.144006 0.160682 0.152873 0.132932 0.143491 0.165847 0.272186 0.161767 0.139154 0.176628 0.126972 0.150892 0.152125 -0.00000 1.1284 -2.8691 0.7989 3.1849 -138.4784 -129.4241 -127.2878 -2.1396 6.6735 8.4403 -6.7483 2.3060 4.4423 -2.1396 6.6735 8.4403 62.9051 -17.5807 -16.4948 -14.6840 -9.4422 5.1863 -10.0169 -18.8438 16.6745 -8.7863 -8176.0330 -1648.8170 -799.7579 13.3407 96.7326 -21.5011 138.5275 -28.0678 44.1091 -1613.2782 -1453.0294 -442.5509 55.1580 43.0826 -15.5892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 PAULAPLA 2021-08-30T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5147678 RMSD=1.202e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7351607829 -0.1217190879 0.4691838814 0 2.5388955575 -1.2511820962 -1.5229481162 0 0.0227956415 -0.9938606394 -0.5385897316 0 1.1821210032 1.0327358306 -0.1698289962 0 1.13035179 1.9991218194 0.7894092035 0 1.4677352226 2.916340485 -1.2517816106 0 3.6352466893 -0.8101260186 0.5926516597 0 2.3167882124 -1.2152169436 -0.1156233023 0 1.0662152464 -0.3706960444 0.1957854415 0 4.2529840418 0.4765747464 0.0115252186 0 3.3828771104 -0.6319598127 2.1012566359 0 4.6258756224 -1.973582193 0.378750662 0 1.3850264777 1.6056243517 -1.3795900587 0 -1.2975443672 -0.7185780973 -0.2469556098 0 1.3097972716 3.1050147049 0.0885993982 0 -1.7247500971 0.2200881292 0.6917671501 0 -2.229645575 -1.4656374942 -0.9702494102 0 -3.09242789 0.3966802534 0.9092704561 0 -3.5891334721 -1.2856639935 -0.7541491083 0 -4.0132956611 -0.3528656861 0.1903339598 0 2.0542215463 -2.220415673 0.2432450642 0 0.8561960132 -0.3845603159 1.2658039045 0 4.3564472912 0.4068259313 -1.0721473448 0 3.6670980339 1.3643022034 0.24990048 0 5.249030816 0.621077124 0.4393818617 0 2.8875534816 -1.5085866918 2.5330794811 0 2.7762923928 0.251979244 2.3129490299 0 4.3366697917 -0.5061689028 2.6201951394 0 4.2472223346 -2.9025849776 0.8174933545 0 5.5829760962 -1.7449772767 0.8550499852 0 4.8025143059 -2.1437867592 -0.6847314452 0 1.7859830708 -1.6950022209 -1.9285419792 0 1.4771788321 1.0321201571 -2.2861588535 0 1.3222358225 4.0773640847 0.5566519426 0 -1.0253090039 0.8319186676 1.2440967141 0 -1.8752089169 -2.1878142173 -1.6954387224 0 -3.4330441907 1.1247964032 1.634042306 0 -4.3147345479 -1.8645132324 -1.3107427006 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7352,-.1217,.4692;2.5389,-1.2512,-1.5229;.0228,-.9939,-.5386;1.1821,1.0327,-.1698;1.1304,1.9991,.7894;1.4677,2.9163,-1.2518;3.6352,-.8101,.5927;2.3168,-1.2152,-.1156;1.0662,-.3707,.1958;4.253,.4766,.0115;3.3829,-.632,2.1013;4.6259,-1.9736,.3788;1.385,1.6056,-1.3796;-1.2975,-.7186,-.247;1.3098,3.105,.0886;-1.7248,.2201,.6918;-2.2296,-1.4656,-.9702;-3.0924,.3967,.9093;-3.5891,-1.2857,-.7541;-4.0133,-.3529,.1903;2.0542,-2.2204,.2432;.8562,-.3846,1.2658;4.3564,.4068,-1.0721;3.6671,1.3643,.2499;5.249,.6211,.4394;2.8876,-1.5086,2.5331;2.7763,.252,2.3129;4.3367,-.5062,2.6202;4.2472,-2.9026,.8175;5.583,-1.745,.855;4.8025,-2.1438,-.6847;1.786,-1.695,-1.9285;1.4772,1.0321,-2.2862;1.3222,4.0774,.5567;-1.0253,.8319,1.2441;-1.8752,-2.1878,-1.6954;-3.433,1.1248,1.634;-4.3147,-1.8645,-1.3107; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF1/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1720.3105837506 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455942311 0.000000 8.585120 0.000000 5.910186 2.714026 0.000000 7.042009 2.981283 2.363707 0.000000 7.192758 4.230303 3.456618 1.362615 0.000000 8.004576 4.311515 4.229204 2.190928 2.263090 0.000000 9.396472 2.423278 3.789890 3.161541 3.768963 4.688986 0.000000 8.146878 1.425198 2.343139 2.518670 3.543824 4.368239 1.550511 0.000000 6.811421 2.428598 1.419988 1.454898 2.443878 3.614039 2.636385 1.540819 0.000000 10.016509 2.877126 4.512128 3.126085 3.560068 3.912290 1.541073 2.574331 3.302622 0.000000 9.276994 3.772347 4.288346 3.573845 3.703701 5.244146 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2.934427 3.126938 1.090021 2.737401 3.475245 2.814485 5.406749 2.934785 5.529602 6.653489 6.860193 7.789951 7.870239 3.930855 3.462911 1.771941 0.000000 11.009319 3.834179 5.556796 4.132839 4.357183 4.735659 2.162437 3.504005 4.305682 1.093641 2.795435 2.669130 4.382753 6.717394 4.670177 6.989858 7.891263 8.357696 9.119941 9.316721 4.280112 4.581624 1.768426 1.758067 0.000000 8.974089 4.079115 4.231658 4.083201 4.293269 5.993416 2.193662 2.725338 3.174116 3.487621 1.095578 2.806977 5.221578 5.086035 5.454367 5.258526 6.201684 6.482822 7.266570 7.378744 2.538599 2.644964 4.338677 3.751545 3.807310 0.000000 8.716878 4.126737 4.155134 3.052073 2.843027 4.638798 2.196655 2.874330 2.791858 2.743650 1.092752 3.480690 4.171669 4.908283 3.903607 4.784206 6.228083 6.035986 7.231188 7.139316 3.304209 2.277820 3.738950 2.507382 3.124248 1.777760 0.000000 10.306135 4.577409 5.368918 4.483708 4.461920 5.910716 2.166868 3.473812 4.073326 2.788897 1.093088 2.694627 5.400940 6.325349 5.348979 6.402116 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4.449939 2.240615 5.874435 4.826028 6.329246 4.738136 3.991359 5.695168 6.475191 7.103603 6.821930 4.935010 4.331885 4.064045 0.000000 4.884012 4.515678 2.523142 4.695391 5.721739 6.117557 6.123602 4.584169 3.940891 6.896915 6.669561 6.827317 5.011893 2.142535 6.429704 3.394022 1.083081 3.865973 2.153471 3.390367 4.381778 4.413758 6.778952 6.864331 7.949976 6.405125 6.607286 7.748552 6.656567 7.894658 6.753921 3.701557 4.685662 7.385663 4.299068 0.000000 2.865386 7.160721 4.599116 4.956024 4.722545 5.962822 7.401970 6.449617 4.954636 7.882118 7.054166 8.724786 5.703243 3.390655 5.366955 2.150500 3.865340 1.082343 3.396784 2.145803 6.575321 4.561945 8.277386 7.237764 8.778347 6.906007 6.307027 8.000063 8.710514 9.493738 9.158863 6.919647 6.283857 5.700098 2.456629 4.948301 0.000000 2.867591 6.884290 4.490927 6.317528 6.999091 7.503132 8.242381 6.769564 5.784093 8.979693 8.509651 9.099494 6.673370 3.398271 7.634771 3.881189 2.150031 3.396393 1.082294 2.151552 6.565451 5.963839 8.966900 8.750458 10.035273 8.171573 8.239742 9.599175 8.883360 10.132602 9.142981 6.134262 6.548907 8.400506 4.961680 2.490743 4.287786 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.867,-.0235,.4442;2.3937,-1.2467,-1.5482;-.1198,-.9633,-.5643;1.0652,1.0457,-.1813;1.0251,2.0064,.7842;1.3762,2.9325,-1.2507;3.4937,-.8337,.5712;2.1707,-1.217,-.1409;.9309,-.3585,.175;4.1285,.4487,-.001;3.2422,-.6621,2.0807;4.4694,-2.0084,.3505;1.2767,1.6238,-1.3871;-1.4368,-.6729,-.272;1.2194,3.1144,.0908;-1.8527,.265,.6725;-2.3777,-1.4031,-1.001;-3.2182,.4579,.89;-3.735,-1.207,-.7849;-4.148,-.275,.1653;1.8949,-2.2211,.2112;.7197,-.3766,1.2447;4.2321,.3847,-1.085;3.5539,1.3424,.2427;5.1259,.5776,.4287;2.7352,-1.5351,2.5064;2.6469,.2282,2.2977;4.197,-.552,2.6013;4.0784,-2.9353,.7828;5.4289,-1.7953,.8291;4.6448,-2.1739,-.7139;1.6355,-1.6781,-1.9573;1.3622,1.0551,-2.2974;1.244,4.0834,.5652;-1.1459,.8642,1.2294;-2.032,-2.1251,-1.7306;-3.55,1.1856,1.6192;-4.4675,-1.7728,-1.3458; 0.6231672 0.1556297 0.1411900 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 950 RedAO= T EigKep= 1.09D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.25D-07 NBFU= 947 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51983224425 -1319.57789910046 -0.058066856213 -1319.57778825768 0.000110842781 -1319.57821704619 -0.000428788511 -1319.57827138092 -0.000054334725 -1319.57827714754 -0.000005766622 -1319.57827801035 -0.000000862811 -1319.57827806797 -0.000000057619 -1319.57827807908 -0.000000011115 -1319.57827807959 -0.000000000503 -1319.57827807961 -0.000000000020 -1319.57827807975 -0.000000000148 -1319.57827808 12 1.314564377881e+03 -6.535258428858e+03 2.180850783377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.19189 1.20264 1.20438 1.21016 1.21578 1.22016 1.22286 1.22525 1.22840 1.23094 1.24189 1.24850 1.25643 1.26346 1.26885 1.27476 1.27567 1.27711 1.28108 1.28846 1.28935 1.29443 1.30157 1.30509 1.31208 1.31459 1.32206 1.32418 1.32838 1.33043 1.34117 1.34259 1.34596 1.35121 1.36206 1.36569 1.36876 1.37967 1.38405 1.38748 1.39185 1.39647 1.40750 1.41691 1.42044 1.42465 1.43093 1.43811 1.44299 1.44858 1.45498 1.45993 1.47251 1.47726 1.48487 1.48876 1.49116 1.50137 1.50619 1.51379 1.52312 1.52508 1.52713 1.53317 1.53842 1.54776 1.55993 1.56394 1.56561 1.57018 1.57851 1.59303 1.59986 1.60597 1.61323 1.61794 1.62298 1.62833 1.63626 1.65241 1.66256 1.66353 1.67108 1.68544 1.69021 1.69651 1.71399 1.71673 1.72833 1.73348 1.75103 1.75432 1.76247 1.76741 1.77769 1.78690 1.80371 1.81547 1.82000 1.82705 1.82887 1.83700 1.84958 1.86400 1.87666 1.88665 1.89131 1.89916 1.91380 1.92144 1.93121 1.94327 1.94948 1.95631 1.96562 1.97391 1.98019 2.00420 2.00764 2.01128 2.01455 2.02389 2.03618 2.05386 2.06354 2.06757 2.08091 2.09302 2.09771 2.10528 2.10765 2.11501 2.12142 2.13776 2.14216 2.14463 2.14863 2.16177 2.17091 2.17853 2.18284 2.19858 2.20386 2.21088 2.21755 2.23484 2.24275 2.25417 2.26648 2.27041 2.28413 2.30081 2.30772 2.32981 2.33662 2.34268 2.36410 2.36794 2.38296 2.38347 2.39663 2.39723 2.41865 2.42968 2.44638 2.45617 2.48396 2.49125 2.49895 2.51016 2.52941 2.53047 2.53252 2.55233 2.56289 2.59955 2.60335 2.60662 2.62220 2.63714 2.64875 2.65711 2.67086 2.71033 2.72954 2.73142 2.75128 2.76554 2.79028 2.79066 2.79720 2.80550 2.81305 2.81595 2.82578 2.83789 2.84748 2.85596 2.86189 2.86693 2.87146 2.87580 2.89008 2.90064 2.90996 2.91065 2.91312 2.92080 2.93221 2.94365 2.94975 2.95196 2.95766 2.96377 2.97219 2.98157 2.98757 2.99913 3.00362 3.00855 3.03609 3.04014 3.05189 3.05606 3.06363 3.07732 3.08133 3.09271 3.09963 3.10734 3.11213 3.12201 3.14289 3.15251 3.15503 3.16310 3.17655 3.18481 3.19284 3.20199 3.21048 3.21187 3.22608 3.23064 3.23641 3.24176 3.24931 3.25369 3.26274 3.26990 3.27813 3.28325 3.29264 3.29781 3.30823 3.31553 3.32539 3.33351 3.34315 3.34999 3.35646 3.36936 3.37683 3.38345 3.40205 3.40583 3.40831 3.42206 3.42926 3.43404 3.44471 3.45177 3.46497 3.47533 3.47930 3.48385 3.49572 3.50542 3.52317 3.54076 3.54480 3.55294 3.55507 3.58143 3.58297 3.59528 3.61526 3.61845 3.62497 3.63853 3.64323 3.66133 3.66795 3.67791 3.69969 3.70552 3.71866 3.72549 3.73692 3.74146 3.76508 3.77428 3.78741 3.79666 3.80421 3.81426 3.82206 3.84144 3.84401 3.85104 3.87102 3.88397 3.88874 3.89635 3.91543 3.92301 3.93281 3.94370 3.94711 3.96410 3.97343 3.98118 4.00199 4.00899 4.01893 4.02428 4.04066 4.05004 4.07212 4.07943 4.09248 4.10900 4.11376 4.12750 4.14285 4.15859 4.17713 4.18649 4.20014 4.20932 4.22713 4.23178 4.25220 4.25683 4.27362 4.28203 4.28654 4.29457 4.30607 4.32174 4.33210 4.34092 4.34517 4.35192 4.36255 4.37237 4.38529 4.38804 4.39538 4.40289 4.41582 4.43077 4.43323 4.44325 4.45023 4.45795 4.47791 4.48229 4.50209 4.50733 4.51617 4.51939 4.53350 4.53673 4.54774 4.55073 4.55439 4.56300 4.56930 4.58046 4.59685 4.61402 4.62831 4.64452 4.65290 4.66140 4.66884 4.68651 4.70026 4.70437 4.74415 4.75450 4.75518 4.78460 4.79128 4.80569 4.81496 4.82377 4.85786 4.86806 4.88340 4.88660 4.91585 4.93671 4.94988 4.96102 4.96838 4.99606 5.00392 5.01791 5.03028 5.09002 5.13266 5.13614 5.14984 5.15524 5.18565 5.22818 5.24739 5.26627 5.26955 5.28626 5.30163 5.33586 5.39043 5.39609 5.40564 5.43725 5.44743 5.45533 5.47472 5.49181 5.50340 5.50571 5.55450 5.58948 5.60576 5.61300 5.66774 5.70928 5.72543 5.75578 5.79485 5.82685 5.83606 5.84544 5.85730 5.86309 5.87488 5.89352 5.91094 5.92636 5.92906 5.95283 5.96498 5.97819 6.00176 6.03406 6.10346 6.14786 6.17321 6.27248 6.39059 6.44352 6.52125 6.62689 6.67281 6.68448 6.84347 7.07407 7.10510 7.13491 7.15771 7.16645 7.18618 7.19179 7.23408 7.25128 7.26062 7.27034 7.27993 7.28506 7.29375 7.32402 7.33568 7.35361 7.35720 7.36536 7.38923 7.40344 7.41095 7.41864 7.42811 7.43391 7.47270 7.47810 7.52647 7.53792 7.58037 7.60043 7.60481 7.62222 7.64147 7.65546 7.66945 7.69193 7.75723 7.80255 7.84318 7.85777 7.87555 7.88900 7.91212 7.93261 7.94023 7.96684 7.97881 7.99864 8.00448 8.01816 8.02334 8.03555 8.09954 8.16662 8.19251 8.21075 8.24511 8.26593 8.30301 8.36238 8.38981 8.41352 8.45921 8.49009 8.61917 8.67621 8.73537 8.80588 8.90270 9.37190 10.03244 10.20411 10.44895 10.51080 10.54254 10.57734 10.59002 10.67500 10.71265 10.78552 10.92002 11.02882 11.10592 11.31222 11.48303 12.29280 14.44940 14.47280 14.51756 14.52335 14.54817 14.59897 14.86233 15.07317 15.10679 15.14768 23.98108 24.30165 24.40189 24.41428 24.43064 24.49568 24.53115 24.94587 24.95641 25.00688 25.14978 25.35486 25.39760 25.78685 26.04199 27.10154 28.11652 36.19429 36.24197 36.34175 50.25742 50.33138 216.04030 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.232585 -0.749630 -0.648046 0.209017 -0.868180 -0.880916 -0.583511 0.722512 0.409146 -0.551098 -0.368785 -0.259034 0.348640 0.613826 0.440866 -0.470115 -0.104010 -0.266017 -0.610616 0.855532 0.125474 0.203432 0.158769 0.171478 0.143542 0.141131 0.176337 0.143467 0.141733 0.149187 0.156581 0.280419 0.206105 0.183590 0.181809 0.135947 0.146498 0.147503 -0.00000 1.2038 -2.8350 0.7278 3.1648 -138.2277 -129.0944 -126.8489 -2.1770 6.3885 8.2008 -6.8373 2.2960 4.5414 -2.1770 6.3885 8.2008 63.7441 -16.9015 -16.6599 -14.6363 -9.1904 4.4637 -9.6104 -18.4248 16.3344 -8.3136 -8171.6072 -1645.8229 -798.2827 11.5210 92.3399 -20.6745 135.2300 -29.4275 42.8022 -1610.0915 -1449.0852 -441.5489 53.2438 41.5200 -15.5358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 PAULAPLA 2021-08-30T00:00:00.000 0 Single Point triadimenol_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5782781 RMSD=4.858e-09 Dipole=0.4882142,-1.1072664,0.2931823 Quadrupole=-5.0324943,1.74473,3.2877643,-1.6698158,4.6887252,6.1699936 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7351607829 -0.1217190879 0.4691838814 0 2.5388955575 -1.2511820962 -1.5229481162 0 0.0227956415 -0.9938606394 -0.5385897316 0 1.1821210032 1.0327358306 -0.1698289962 0 1.13035179 1.9991218194 0.7894092035 0 1.4677352226 2.916340485 -1.2517816106 0 3.6352466893 -0.8101260186 0.5926516597 0 2.3167882124 -1.2152169436 -0.1156233023 0 1.0662152464 -0.3706960444 0.1957854415 0 4.2529840418 0.4765747464 0.0115252186 0 3.3828771104 -0.6319598127 2.1012566359 0 4.6258756224 -1.973582193 0.378750662 0 1.3850264777 1.6056243517 -1.3795900587 0 -1.2975443672 -0.7185780973 -0.2469556098 0 1.3097972716 3.1050147049 0.0885993982 0 -1.7247500971 0.2200881292 0.6917671501 0 -2.229645575 -1.4656374942 -0.9702494102 0 -3.09242789 0.3966802534 0.9092704561 0 -3.5891334721 -1.2856639935 -0.7541491083 0 -4.0132956611 -0.3528656861 0.1903339598 0 2.0542215463 -2.220415673 0.2432450642 0 0.8561960132 -0.3845603159 1.2658039045 0 4.3564472912 0.4068259313 -1.0721473448 0 3.6670980339 1.3643022034 0.24990048 0 5.249030816 0.621077124 0.4393818617 0 2.8875534816 -1.5085866918 2.5330794811 0 2.7762923928 0.251979244 2.3129490299 0 4.3366697917 -0.5061689028 2.6201951394 0 4.2472223346 -2.9025849776 0.8174933545 0 5.5829760962 -1.7449772767 0.8550499852 0 4.8025143059 -2.1437867592 -0.6847314452 0 1.7859830708 -1.6950022209 -1.9285419792 0 1.4771788321 1.0321201571 -2.2861588535 0 1.3222358225 4.0773640847 0.5566519426 0 -1.0253090039 0.8319186676 1.2440967141 0 -1.8752089169 -2.1878142173 -1.6954387224 0 -3.4330441907 1.1247964032 1.634042306 0 -4.3147345479 -1.8645132324 -1.3107427006